deepmodeling · amcadmus · Jul 30, 2021 · Jul 22, 2021 · Jul 22, 2021 · Jul 22, 2021
diff --git a/deepmd/env.py b/deepmd/env.py
@@ -235,16 +235,25 @@ def _get_package_constants(
 op_module = get_module("libop_abi")
 op_grads_module = get_module("libop_grads")
 
-if GLOBAL_CONFIG["precision"] == "-DHIGH_PREC":
+# FLOAT_PREC
+dp_float_prec = os.environ.get("DP_INTERFACE_PREC", "high").lower()
+if dp_float_prec in ("high", ""):
+    # default is high
     GLOBAL_TF_FLOAT_PRECISION = tf.float64
     GLOBAL_NP_FLOAT_PRECISION = np.float64
     GLOBAL_ENER_FLOAT_PRECISION = np.float64
     global_float_prec = "double"
-else:
+elif dp_float_prec == "low":
     GLOBAL_TF_FLOAT_PRECISION = tf.float32
     GLOBAL_NP_FLOAT_PRECISION = np.float32
     GLOBAL_ENER_FLOAT_PRECISION = np.float64
     global_float_prec = "float"
+else:
+    raise RuntimeError(
+        "Unsupported float precision option: %s. Supported: high,"
+        "low. Please set precision with environmental variable "
+        "DP_INTERFACE_PREC." % dp_float_prec
+    )
 
 
 def global_cvt_2_tf_float(xx: tf.Tensor) -> tf.Tensor:

diff --git a/doc/getting-started.md b/doc/getting-started.md
@@ -134,6 +134,12 @@ export TF_INTER_OP_PARALLELISM_THREADS=2
 dp train input.json
 ```
 
+One can set other environmental variables:
+
+| Environment variables | Allowed value          | Default value | Usage                      |
+| --------------------- | ---------------------- | ------------- | -------------------------- |
+| DP_INTERFACE_PREC     | `high`, `low`          | `high`        | Control high (double) or low (float) precision of training. |
+
 ### Training analysis with Tensorboard
 
 If enbled in json/yaml input file DeePMD-kit will create log files which can be
@@ -425,7 +431,7 @@ kspace_modify	gewald 0.45
 Please notice that the DeePMD does nothing to the direct space part of the electrostatic interaction, because this part is assumed to be fitted in the DeePMD model (the direct space cut-off is thus the cut-off of the DeePMD model). The splitting parameter `gewald` is modified by the `kspace_modify` command.
 
 ### Run path-integral MD with i-PI
-The i-PI works in a client-server model. The i-PI provides the server for integrating the replica positions of atoms, while the DeePMD-kit provides a client named `dp_ipi` that computes the interactions (including energy, force and virial). The server and client communicates via the Unix domain socket or the Internet socket. Installation instructions of i-PI can be found [here](install.md#install-i-pi). The client can be started by
+The i-PI works in a client-server model. The i-PI provides the server for integrating the replica positions of atoms, while the DeePMD-kit provides a client named `dp_ipi` (or `dp_ipi_low` for low precision) that computes the interactions (including energy, force and virial). The server and client communicates via the Unix domain socket or the Internet socket. Installation instructions of i-PI can be found [here](install.md#install-i-pi). The client can be started by
 ```bash
 i-pi input.xml &
 dp_ipi water.json

diff --git a/doc/install.md b/doc/install.md
@@ -136,7 +136,6 @@ One may set the following environment variables before executing `pip`:
 | Environment variables | Allowed value          | Default value | Usage                      |
 | --------------------- | ---------------------- | ------------- | -------------------------- |
 | DP_VARIANT            | `cpu`, `cuda`, `rocm`  | `cpu`         | Build CPU variant or GPU variant with CUDA or ROCM support. |
-| DP_FLOAT_PREC         | `high`, `low`          | `high`        | Build high (double) or low (float) precision. |
 | CUDA_TOOLKIT_ROOT_DIR | Path                   | Detected automatically | The path to the CUDA toolkit directory. |
 | ROCM_ROOT             | Path                   | Detected automatically | The path to the ROCM toolkit directory. |
 
@@ -201,7 +200,6 @@ One may add the following arguments to `cmake`:
 | ------------------------ | ------------------- | ------------- | ------------------------|
 | -DTENSORFLOW_ROOT=&lt;value&gt;  | Path              | -             | The Path to TensorFlow's C++ interface. |
 | -DCMAKE_INSTALL_PREFIX=&lt;value&gt; | Path          | -             | The Path where DeePMD-kit will be installed. |
-| -DFLOAT_PREC=&lt;value&gt;       | `high` or `low`   | `high`        | Build high (double) or low (float) precision. |
 | -DUSE_CUDA_TOOLKIT=&lt;value&gt; | `TRUE` or `FALSE` | `FALSE`       | If `TRUE`, Build GPU support with CUDA toolkit. |
 | -DCUDA_TOOLKIT_ROOT_DIR=&lt;value&gt; | Path         | Detected automatically | The path to the CUDA toolkit directory. |
 | -DUSE_ROCM_TOOLKIT=&lt;value&gt; | `TRUE` or `FALSE` | `FALSE`       | If `TRUE`, Build GPU support with ROCM toolkit. |
@@ -228,7 +226,7 @@ DeePMD-kit provide module for running MD simulation with LAMMPS. Now make the De
 cd $deepmd_source_dir/source/build
 make lammps
 ```
-DeePMD-kit will generate a module called `USER-DEEPMD` in the `build` directory. Now download the LAMMPS code (`29Oct2020` or later), and uncompress it:
+DeePMD-kit will generate a module called `USER-DEEPMD` in the `build` directory. If you need low precision version, move `env_low.sh` to `env.sh` in the directory. Now download the LAMMPS code (`29Oct2020` or later), and uncompress it:
 ```bash
 cd /some/workspace
 wget https://github.com/lammps/lammps/archive/stable_29Oct2020.tar.gz

diff --git a/setup.py b/setup.py
@@ -52,16 +52,6 @@
 else:
     raise RuntimeError("Unsupported DP_VARIANT option: %s" % dp_variant)
 
-# FLOAT_PREC
-dp_float_prec = os.environ.get("DP_FLOAT_PREC", "").lower()
-if dp_float_prec in ["high", "low"]:
-    cmake_args.append("-DFLOAT_PREC:STRING=%s" % dp_float_prec)
-elif dp_float_prec == "":
-    # default is high
-    cmake_args.append("-DFLOAT_PREC:STRING=high")
-else:
-    raise RuntimeError("Unsupported float precision option: %s" % dp_float_prec)
-
 # get tensorflow spec
 tf_spec = find_spec("tensorflow")
 if not tf_spec:

diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
@@ -162,17 +162,11 @@ if ((NOT DEFINED CMAKE_BUILD_TYPE) OR CMAKE_BUILD_TYPE STREQUAL "")
 endif ()
 
 # set op prec
-if (DEFINED FLOAT_PREC)
-  string ( TOLOWER ${FLOAT_PREC} lower_float_prec )
-  if (lower_float_prec STREQUAL "high")
-    set(PREC_DEF "-DHIGH_PREC")
-  else ()
-    set(PREC_DEF "")    
-  endif ()
-else ()
-    set(PREC_DEF "-DHIGH_PREC")
-endif()
-add_definitions (${PREC_DEF})
+set(HIGH_PREC_DEF "HIGH_PREC")
+# this defination doesn't work, but leaving it empty will cause error
+set(LOW_PREC_DEF "LOW_PREC")
+set(HIGH_PREC_VARIANT "")
+set(LOW_PREC_VARIANT "_low")
 
 # find openmp
 find_package(OpenMP)

diff --git a/source/api_cc/CMakeLists.txt b/source/api_cc/CMakeLists.txt
@@ -1,5 +1,4 @@
 # libmd
-set (libname ${LIB_DEEPMD_CC})
 
 configure_file(
   ${CMAKE_CURRENT_SOURCE_DIR}/include/version.h.in
@@ -18,6 +17,10 @@ endif()
 file(GLOB LIB_SRC src/*.cc src/*.cpp)
 file(GLOB INC_SRC include/*.h ${CMAKE_CURRENT_BINARY_DIR}/version.h)
 
+
+function(_add_libapicc_variant variant_name prec_def)
+set (libname "${LIB_DEEPMD_CC}${variant_name}")
+
 add_library(${libname} SHARED ${LIB_SRC})
 
 if (USE_CUDA_TOOLKIT)
@@ -28,6 +31,11 @@ if (USE_ROCM_TOOLKIT)
   target_link_libraries (${libname} ${ROCM_LIBRARIES})
 endif()
 
+set_target_properties(
+  ${libname} 
+  PROPERTIES 
+  COMPILE_DEFINITIONS ${prec_def}
+)
 
 install(TARGETS ${libname} DESTINATION lib/)
 
@@ -36,3 +44,7 @@ install(
   DESTINATION	include/deepmd
 )
 
+endfunction()
+
+_add_libapicc_variant("${HIGH_PREC_VARIANT}" "${HIGH_PREC_DEF}")
+_add_libapicc_variant("${LOW_PREC_VARIANT}" "${LOW_PREC_DEF}")
diff --git a/source/cmake/cmake_lammps.cmake.in b/source/cmake/cmake_lammps.cmake.in
@@ -13,7 +13,12 @@ endforeach ()
 file (
   INSTALL DESTINATION "${LMP_INSTALL_PREFIX}" 
   TYPE FILE 
-  FILES "@CMAKE_BINARY_DIR@/lmp/env.sh"
+  FILES "@CMAKE_BINARY_DIR@/lmp/env@HIGH_PREC_VARIANT@.sh"
+)
+file (
+  INSTALL DESTINATION "${LMP_INSTALL_PREFIX}" 
+  TYPE FILE 
+  FILES "@CMAKE_BINARY_DIR@/lmp/env@LOW_PREC_VARIANT@.sh"
 )
 
 file (

diff --git a/source/config/run_config.ini b/source/config/run_config.ini
@@ -8,5 +8,4 @@ TF_INCLUDE_DIR = @TensorFlow_INCLUDE_DIRS@
 TF_LIBS = @TensorFlow_LIBRARY@
 TF_VERSION = @TENSORFLOW_VERSION@
 TF_CXX11_ABI_FLAG = @OP_CXX_ABI@
-PRECISION = @PREC_DEF@
 MODEL_VERSION=@MODEL_VERSION@
diff --git a/source/install/build_cc.sh b/source/install/build_cc.sh
@@ -1,10 +1,5 @@
 set -e
 
-if [ -z "$FLOAT_PREC" ]
-then
-  FLOAT_PREC=high
-fi
-
 if [ "$DP_VARIANT" == "cuda" ]
 then
   CUDA_ARGS="-DUSE_CUDA_TOOLKIT=TRUE"
@@ -25,7 +20,7 @@ NPROC=$(nproc --all)
 BUILD_TMP_DIR=${SCRIPT_PATH}/../build
 mkdir -p ${BUILD_TMP_DIR}
 cd ${BUILD_TMP_DIR}
-cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DFLOAT_PREC=${FLOAT_PREC} -DINSTALL_TENSORFLOW=TRUE ${CUDA_ARGS} ..
+cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DINSTALL_TENSORFLOW=TRUE ${CUDA_ARGS} ..
 make -j${NPROC}
 make install
 

diff --git a/source/install/build_lammps.sh b/source/install/build_lammps.sh
@@ -6,6 +6,14 @@ if [ -z "$FLOAT_PREC" ]
 then
   FLOAT_PREC=high
 fi
+
+if [ ${FLOAT_PREC} == "high" ]; then
+    PREC_DEF="-DHIGH_PREC"
+    PREC_SUFFIX=""
+else
+    PREC_DEF="-DLOW_PREC"
+    PREC_SUFFIX="_low"
+fi
 #------------------
 
 SCRIPT_PATH=$(dirname $(realpath -s $0))
@@ -43,10 +51,7 @@ cp -r ${BUILD_TMP_DIR2}/USER-DEEPMD/* ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/
 
 mkdir -p ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/build
 cd ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/build
-if [ ${FLOAT_PREC} == "high" ]; then
-    export PREC_DEF="-DHIGH_PREC"
-fi
-cmake -C ../cmake/presets/all_off.cmake -D PKG_USER-DEEPMD=ON -D PKG_KSPACE=ON -D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -D CMAKE_CXX_FLAGS="${PREC_DEF} -I${INSTALL_PREFIX}/include -L${INSTALL_PREFIX}/lib -Wl,--no-as-needed -lrt -ldeepmd_op -ldeepmd -ldeepmd_cc -ltensorflow_cc -ltensorflow_framework -Wl,-rpath=${INSTALL_PREFIX}/lib" ../cmake
+cmake -C ../cmake/presets/all_off.cmake -D PKG_USER-DEEPMD=ON -D PKG_KSPACE=ON -D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -D CMAKE_CXX_FLAGS="${PREC_DEF} -I${INSTALL_PREFIX}/include -L${INSTALL_PREFIX}/lib -Wl,--no-as-needed -lrt -ldeepmd_op -ldeepmd -ldeepmd_cc${PREC_SUFFIX} -ltensorflow_cc -ltensorflow_framework -Wl,-rpath=${INSTALL_PREFIX}/lib" ../cmake
 
 make -j${NPROC}
 make install

diff --git a/source/ipi/CMakeLists.txt b/source/ipi/CMakeLists.txt
@@ -4,24 +4,32 @@ list (APPEND MD_INCLUDE_PATH "include")
 include_directories (${MD_INCLUDE_PATH})
 
 file(GLOB IN_SRC src/*.cc src/*.c)
-add_library(${LIB_DEEPMD_IPI} SHARED ${IN_SRC})
+
+function(_add_ipi_variant variant_name prec_def)
+set (ipiname "dp_ipi${variant_name}")
+set (libipiname "${LIB_DEEPMD_IPI}${variant_name}")
+add_library(${libipiname} SHARED ${IN_SRC})
 
 set(DRIVER_SOURCE_FILES driver.cc)
-add_executable(dp_ipi ${DRIVER_SOURCE_FILES})
-target_link_libraries(dp_ipi ${LIB_DEEPMD_IPI} ${LIB_DEEPMD_OP} ${LIB_DEEPMD_CC} ${LIB_DEEPMD} ${TensorFlow_LIBRARY})
+add_executable(${ipiname} ${DRIVER_SOURCE_FILES})
+target_link_libraries(${ipiname} ${libipiname} ${LIB_DEEPMD_OP} ${LIB_DEEPMD_CC}${variant_name} ${LIB_DEEPMD} ${TensorFlow_LIBRARY})
 
 set_target_properties(
-  dp_ipi
+  ${ipiname}
   PROPERTIES
   LINK_FLAGS "-Wl,-rpath,'$ORIGIN'/../lib -Wl,-z,defs"
   INSTALL_RPATH "$ORIGIN/../lib:${TensorFlow_LIBRARY_PATH}"
+  COMPILE_DEFINITIONS ${prec_def}
 )
 
 install(
-  TARGETS	${LIB_DEEPMD_IPI}	   
+  TARGETS	${libipiname}
   DESTINATION	lib/
 )
 install(
-  TARGETS	dp_ipi
+  TARGETS	${ipiname}
   DESTINATION	bin/
 )
+endfunction()
+_add_ipi_variant("${HIGH_PREC_VARIANT}" "${HIGH_PREC_DEF}")
+_add_ipi_variant("${LOW_PREC_VARIANT}" "${LOW_PREC_DEF}")
diff --git a/source/lmp/CMakeLists.txt b/source/lmp/CMakeLists.txt
@@ -7,6 +7,11 @@ list (APPEND LMP_INSTALL_FILES ${LMP_HEADER})
 list (APPEND LMP_INSTALL_FILES ${LMP_SRC})
 list (APPEND LMP_INSTALL_FILES ${LMP_SHSCRIPT})
 
-configure_file("env.sh.in" "env.sh" @ONLY)
+function(_add_lmp_variant variant_name prec_def)
+configure_file("env.sh.in" "env${variant_name}.sh" @ONLY)
+endfunction()
+_add_lmp_variant("${HIGH_PREC_VARIANT}" "${HIGH_PREC_DEF}")
+_add_lmp_variant("${LOW_PREC_VARIANT}" "${LOW_PREC_DEF}")
+
 configure_file("pair_deepmd.h.in" "pair_deepmd.h" @ONLY)
 configure_file("lammps_install_list.txt.in" "lammps_install_list.txt" @ONLY)
diff --git a/source/lmp/env.sh.in b/source/lmp/env.sh.in
@@ -6,6 +6,6 @@ TF_INCLUDE_DIRS=`echo $TENSORFLOW_INCLUDE_DIRS | sed "s/;/ -I/g"`
 TF_LIBRARY_PATH=`echo $TENSORFLOW_LIBRARY_PATH | sed "s/;/ -L/g"`
 TF_RPATH=`echo $TENSORFLOW_LIBRARY_PATH | sed "s/;/ -Wl,-rpath=/g"`
 
-NNP_INC=" -std=c++11 @PREC_DEF@ @TTM_DEF@ @OLD_LMP_PPPM_DEF@ -I$TF_INCLUDE_DIRS -I$DEEPMD_ROOT/include/ "
+NNP_INC=" -std=c++11 -D@prec_def@ @TTM_DEF@ @OLD_LMP_PPPM_DEF@ -I$TF_INCLUDE_DIRS -I$DEEPMD_ROOT/include/ "
 NNP_PATH=" -L$TF_LIBRARY_PATH -L$DEEPMD_ROOT/lib"
-NNP_LIB=" -Wl,--no-as-needed -l@LIB_DEEPMD_OP_DEVICE@ -l@LIB_DEEPMD_OP@ -l@LIB_DEEPMD_CC@ -l@LIB_DEEPMD@ -ltensorflow_cc -ltensorflow_framework -Wl,-rpath=$TF_RPATH -Wl,-rpath=$DEEPMD_ROOT/lib"
+NNP_LIB=" -Wl,--no-as-needed -l@LIB_DEEPMD_OP_DEVICE@ -l@LIB_DEEPMD_OP@ -l@LIB_DEEPMD_CC@@variant_name@ -l@LIB_DEEPMD@ -ltensorflow_cc -ltensorflow_framework -Wl,-rpath=$TF_RPATH -Wl,-rpath=$DEEPMD_ROOT/lib"
diff --git a/source/md/CMakeLists.txt b/source/md/CMakeLists.txt
@@ -17,33 +17,38 @@ if (MAKE_FF_AD)
   set(MDFF_SOURCE_FILES mdff.cc)
 endif()
 
-add_executable(dp_mdnn ${MDNN_SOURCE_FILES})
+function(_add_md_variant variant_name prec_def)
+set (dp_mdnn_name "dp_mdnn${variant_name}")
+set (dp_mdff_name "dp_mdff${variant_name}")
+set (dp_mdad_name "dp_mdad${variant_name}")
+
+add_executable(${dp_mdnn_name} ${MDNN_SOURCE_FILES})
 if (MAKE_FF_AD)
-  add_executable(dp_mdff ${MDFF_SOURCE_FILES})
-  add_executable(dp_mdad ${MDAD_SOURCE_FILES})
+  add_executable(${dp_mdff_name} ${MDFF_SOURCE_FILES})
+  add_executable(${dp_mdad_name} ${MDAD_SOURCE_FILES})
 endif()
 
-target_link_libraries(dp_mdnn ${LIB_DEEPMD_NATIVE} ${LIB_DEEPMD_OP} ${LIB_DEEPMD} ${XDRFILE_LIBRARIES} ${TensorFlow_LIBRARY})
+target_link_libraries(${dp_mdnn_name} ${LIB_DEEPMD_NATIVE} ${LIB_DEEPMD_OP} ${LIB_DEEPMD} ${XDRFILE_LIBRARIES} ${TensorFlow_LIBRARY})
 if (MAKE_FF_AD)
-  target_link_libraries(dp_mdad ${LIB_DEEPMD_NATIVE} ${LIB_DEEPMD_OP} ${LIB_DEEPMD} ${XDRFILE_LIBRARIES} ${TensorFlow_LIBRARY})
-  target_link_libraries(dp_mdff ${LIB_DEEPMD_NATIVE}                  ${LIB_DEEPMD} ${XDRFILE_LIBRARIES} ${TensorFlow_LIBRARY})
+  target_link_libraries(${dp_mdad_name} ${LIB_DEEPMD_NATIVE} ${LIB_DEEPMD_OP} ${LIB_DEEPMD} ${XDRFILE_LIBRARIES} ${TensorFlow_LIBRARY})
+  target_link_libraries(${dp_mdff_name} ${LIB_DEEPMD_NATIVE}                  ${LIB_DEEPMD} ${XDRFILE_LIBRARIES} ${TensorFlow_LIBRARY})
 endif()
 
 set_target_properties(
-  dp_mdnn
+  ${dp_mdnn_name}
   PROPERTIES
   LINK_FLAGS "-Wl,-rpath,'$ORIGIN'/../lib -Wl,-z,defs"
   INSTALL_RPATH "$ORIGIN/../lib:${TensorFlow_LIBRARY_PATH}"
 )
 if (MAKE_FF_AD)
   set_target_properties(
-    dp_mdad
+    ${dp_mdad_name}
     PROPERTIES
     LINK_FLAGS "-Wl,-rpath,'$ORIGIN'/../lib -Wl,-z,defs"
     INSTALL_RPATH "$ORIGIN/../lib:${TensorFlow_LIBRARY_PATH}"
     )
   set_target_properties(
-    dp_mdff
+    ${dp_mdff_name}
     PROPERTIES
     LINK_FLAGS "-Wl,-rpath,'$ORIGIN'/../lib -Wl,-z,defs"
     INSTALL_RPATH "$ORIGIN/../lib:${TensorFlow_LIBRARY_PATH}"
@@ -55,16 +60,19 @@ install(
   DESTINATION	lib/
   )
 install(
-  TARGETS	dp_mdnn 
+  TARGETS	${dp_mdnn_name} 
   DESTINATION	bin/
   )
 if (MAKE_FF_AD)
   install(
-    TARGETS	dp_mdad 
+    TARGETS	${dp_mdad_name} 
     DESTINATION	bin/
     )
   install(
-    TARGETS	dp_mdff 
+    TARGETS	${dp_mdff_name} 
     DESTINATION	bin/
     )
 endif()
+endfunction()
+_add_md_variant("${HIGH_PREC_VARIANT}" "${HIGH_PREC_DEF}")
+_add_md_variant("${LOW_PREC_VARIANT}" "${LOW_PREC_DEF}")