From d7795ca096ea29939ece5f8886e2389ab066467c Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 15 Jan 2022 00:32:03 -0500 Subject: [PATCH 01/12] replace `tf.no_op` (#1419) `tf.no_op` has a strange pefermance issue... We need to use another tensor as placeholder. (cherry picked from commit f3b7189f8b3f9df85172cea51c84148423bc4bf8) --- deepmd/loss/ener.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/loss/ener.py b/deepmd/loss/ener.py index e6c359b701..29e1fa4068 100644 --- a/deepmd/loss/ener.py +++ b/deepmd/loss/ener.py @@ -129,7 +129,7 @@ def build (self, return l2_loss, more_loss def eval(self, sess, feed_dict, natoms): - placeholder = tf.no_op() + placeholder = self.l2_l run_data = [ self.l2_l, self.l2_more['l2_ener_loss'] if self.has_e else placeholder, From b88c1da26ac88b6d16c9071af5470428d8fc910c Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 15 Jan 2022 00:42:12 -0500 Subject: [PATCH 02/12] remove the dependency on `inputs` from `inputs_zero` (#1417) * remove the dependency on `inputs` from `inputs_zero` When profiling on multiple CPU threads, I notice that `inputs_zero` always runs after descriptor is computed. However, Some threads have nothing to do during ProdEnvMatA. (cherry picked from commit e704b4af1df7c23465615454bf7dfc0fc2f8d18f) * fix UT * revert changes to the interface of the EnerFitting (cherry picked from commit 4f95d0152dc2f689a84e8bd89d5fc7e5e09c30f4) * Revert "fix UT" This reverts commit c43ac3a0e8856f4d0d6394100fdb0dacbad7fb18. * fix typo (cherry picked from commit a4c32c7d14757f4e84142ac9cc7b2f64e42efe76) * initialize input_dict * init input_dict --- deepmd/fit/ener.py | 16 ++++++++++------ deepmd/model/ener.py | 7 +++++-- 2 files changed, 15 insertions(+), 8 deletions(-) diff --git a/deepmd/fit/ener.py b/deepmd/fit/ener.py index dca4e0d353..71657e1b98 100644 --- a/deepmd/fit/ener.py +++ b/deepmd/fit/ener.py @@ -332,7 +332,7 @@ def _build_lower( def build (self, inputs : tf.Tensor, natoms : tf.Tensor, - input_dict : dict = {}, + input_dict : dict = None, reuse : bool = None, suffix : str = '', ) -> tf.Tensor: @@ -362,6 +362,8 @@ def build (self, ener The system energy """ + if input_dict is None: + input_dict = {} bias_atom_e = self.bias_atom_e if self.numb_fparam > 0 and ( self.fparam_avg is None or self.fparam_inv_std is None ): raise RuntimeError('No data stat result. one should do data statisitic, before build') @@ -401,7 +403,12 @@ def build (self, inputs = tf.reshape(inputs, [-1, self.dim_descrpt * natoms[0]]) if len(self.atom_ener): # only for atom_ener - inputs_zero = tf.zeros_like(inputs, dtype=self.fitting_precision) + nframes = input_dict.get('nframes') + if nframes is not None: + # like inputs, but we don't want to add a dependency on inputs + inputs_zero = tf.zeros((nframes, self.dim_descrpt * natoms[0]), dtype=self.fitting_precision) + else: + inputs_zero = tf.zeros_like(inputs, dtype=self.fitting_precision) if bias_atom_e is not None : @@ -419,10 +426,7 @@ def build (self, aparam = (aparam - t_aparam_avg) * t_aparam_istd aparam = tf.reshape(aparam, [-1, self.numb_aparam * natoms[0]]) - if input_dict is not None: - type_embedding = input_dict.get('type_embedding', None) - else: - type_embedding = None + type_embedding = input_dict.get('type_embedding', None) if type_embedding is not None: atype_embed = embed_atom_type(self.ntypes, natoms, type_embedding) atype_embed = tf.tile(atype_embed,[tf.shape(inputs)[0],1]) diff --git a/deepmd/model/ener.py b/deepmd/model/ener.py index c179f00f7b..574fbd9f16 100644 --- a/deepmd/model/ener.py +++ b/deepmd/model/ener.py @@ -117,7 +117,9 @@ def build (self, frz_model = None, suffix = '', reuse = None): - + + if input_dict is None: + input_dict = {} with tf.variable_scope('model_attr' + suffix, reuse = reuse) : t_tmap = tf.constant(' '.join(self.type_map), name = 'tmap', @@ -144,6 +146,7 @@ def build (self, coord = tf.reshape (coord_, [-1, natoms[1] * 3]) atype = tf.reshape (atype_, [-1, natoms[1]]) + input_dict['nframes'] = tf.shape(coord)[0] # type embedding if any if self.typeebd is not None: @@ -270,4 +273,4 @@ def build (self, def _import_graph_def_from_frz_model(self, frz_model, feed_dict, return_elements): graph, graph_def = load_graph_def(frz_model) - return tf.import_graph_def(graph_def, input_map = feed_dict, return_elements = return_elements, name = "") \ No newline at end of file + return tf.import_graph_def(graph_def, input_map = feed_dict, return_elements = return_elements, name = "") From a9d08a7061f214a4d95ffa4dfa12253bacd3c30c Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 16 Jan 2022 19:58:14 -0500 Subject: [PATCH 03/12] support recursive detection for the system of model_devi (#1424) --- deepmd/entrypoints/main.py | 2 +- deepmd/infer/model_devi.py | 60 +++++++++++++++++++++----------------- 2 files changed, 35 insertions(+), 27 deletions(-) diff --git a/deepmd/entrypoints/main.py b/deepmd/entrypoints/main.py index 632d35fd71..0f7372e0b9 100644 --- a/deepmd/entrypoints/main.py +++ b/deepmd/entrypoints/main.py @@ -361,7 +361,7 @@ def parse_args(args: Optional[List[str]] = None): "--system", default=".", type=str, - help="The system directory, not support recursive detection.", + help="The system directory. Recursively detect systems in this directory.", ) parser_model_devi.add_argument( "-S", "--set-prefix", default="set", type=str, help="The set prefix" diff --git a/deepmd/infer/model_devi.py b/deepmd/infer/model_devi.py index 3a9c7f0cc4..a859aadbc6 100644 --- a/deepmd/infer/model_devi.py +++ b/deepmd/infer/model_devi.py @@ -2,6 +2,7 @@ from .deep_pot import DeepPot from ..utils.data import DeepmdData from ..utils.batch_size import AutoBatchSize +from deepmd.common import expand_sys_str def calc_model_devi_f(fs: np.ndarray): @@ -56,11 +57,12 @@ def write_model_devi_out(devi: np.ndarray, fname: str): header = "%10s" % "step" for item in 'vf': header += "%19s%19s%19s" % (f"max_devi_{item}", f"min_devi_{item}", f"avg_devi_{item}") - np.savetxt(fname, - devi, - fmt=['%12d'] + ['%19.6e' for _ in range(6)], - delimiter='', - header=header) + with open(fname, "ab") as fp: + np.savetxt(fp, + devi, + fmt=['%12d'] + ['%19.6e' for _ in range(6)], + delimiter='', + header=header) return devi def _check_tmaps(tmaps, ref_tmap=None): @@ -185,25 +187,31 @@ def make_model_devi( tmap = tmaps[0] else: raise RuntimeError("The models does not have the same type map.") - - # create data-system - dp_data = DeepmdData(system, set_prefix, shuffle_test=False, type_map=tmap) - if dp_data.pbc: - nopbc = False - else: - nopbc = True - data_sets = [dp_data._load_set(set_name) for set_name in dp_data.dirs] - nframes_tot = 0 - devis = [] - for data in data_sets: - coord = data["coord"] - box = data["box"] - atype = data["type"][0] - devi = calc_model_devi(coord, box, atype, dp_models, nopbc=nopbc) - nframes_tot += coord.shape[0] - devis.append(devi) - devis = np.vstack(devis) - devis[:, 0] = np.arange(nframes_tot) * frequency - write_model_devi_out(devis, output) - return devis + all_sys = expand_sys_str(system) + if len(all_sys) == 0: + raise RuntimeError("Did not find valid system") + devis_coll = [] + for system in all_sys: + # create data-system + dp_data = DeepmdData(system, set_prefix, shuffle_test=False, type_map=tmap) + if dp_data.pbc: + nopbc = False + else: + nopbc = True + + data_sets = [dp_data._load_set(set_name) for set_name in dp_data.dirs] + nframes_tot = 0 + devis = [] + for data in data_sets: + coord = data["coord"] + box = data["box"] + atype = data["type"][0] + devi = calc_model_devi(coord, box, atype, dp_models, nopbc=nopbc) + nframes_tot += coord.shape[0] + devis.append(devi) + devis = np.vstack(devis) + devis[:, 0] = np.arange(nframes_tot) * frequency + write_model_devi_out(devis, output) + devis_coll.append(devis) + return devis_coll From 057e6ab3dba70733e035aac543c21d23dba2a506 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 16 Jan 2022 20:01:43 -0500 Subject: [PATCH 04/12] enable TF remapper optimizer (#1418) TF supports a remapper optimizer which remaps subgraphs onto more efficient implementations by replacing commonly occuring subgraphs with optimized fused monolithic kernels. However, its support is limited: (1) MatMul + BiasAdd (not Add) + Activation; (2) Float32 (but not float64); (3) Activation is Tanh; (4) MKL is built and used. This commit replaces Add by BiasAdd in the NN. The speed of a single op can be improved by about 20% when TF is using MKL and precision is set to float32. One can find `_MklNativeFusedMatMul` op in the profiler. See also: - https://www.tensorflow.org/guide/graph_optimization - https://github.com/tensorflow/tensorflow/blob/master/tensorflow/core/grappler/optimizers/remapper.cc (cherry picked from commit 8f2dc4404ddfc6308e3d42d29a35ee98f5d5cddd) --- deepmd/utils/network.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/deepmd/utils/network.py b/deepmd/utils/network.py index c82721becb..57dd90f893 100644 --- a/deepmd/utils/network.py +++ b/deepmd/utils/network.py @@ -56,7 +56,7 @@ def one_layer(inputs, w = tf.cast(w, get_precision(mixed_prec['compute_prec'])) b = tf.cast(b, get_precision(mixed_prec['compute_prec'])) - hidden = tf.matmul(inputs, w) + b + hidden = tf.nn.bias_add(tf.matmul(inputs, w), b) if activation_fn != None and use_timestep : idt_initializer = tf.random_normal_initializer( stddev=0.001, @@ -196,7 +196,7 @@ def embedding_net(xx, variable_summaries(w, 'matrix_'+str(ii)+name_suffix) b = tf.get_variable('bias_'+str(ii)+name_suffix, - [1, outputs_size[ii]], + [outputs_size[ii]], precision, b_initializer, trainable = trainable) @@ -206,7 +206,7 @@ def embedding_net(xx, xx = tf.cast(xx, get_precision(mixed_prec['compute_prec'])) w = tf.cast(w, get_precision(mixed_prec['compute_prec'])) b = tf.cast(b, get_precision(mixed_prec['compute_prec'])) - hidden = tf.reshape(activation_fn(tf.matmul(xx, w) + b), [-1, outputs_size[ii]]) + hidden = tf.reshape(activation_fn(tf.nn.bias_add(tf.matmul(xx, w), b)), [-1, outputs_size[ii]]) if resnet_dt : idt_initializer = tf.random_normal_initializer( stddev=0.001, From 7068698f0b9664c9941c17b58a4f95f8a8f9f304 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 20 Jan 2022 20:53:23 -0500 Subject: [PATCH 05/12] dynamically load op library in C++ interface (#1384) * dynamically load op library in C++ interface C++ interface will dynamically load OP libraries, just like Python interface, so it no longer needs linking. * version cannot be NULL... * set LD_LIBRARY_PATH * install runUnitTest * remove CMAKE_LINK_WHAT_YOU_USE It is not necessary anymore. * also remove CMAKE_LINK_WHAT_YOU_USE in api_cc/tests * change the type of op library to MODULE * add the absolute path of library directory to cc rpath * Revert "add the absolute path of library directory to cc rpath" This reverts commit fabdac91d42004409042c87456930797fdc39880. * add `-Wl,--disable-new-dtags` * Revert "add `-Wl,--disable-new-dtags`" This reverts commit ecccb578ed959b44fea7aa52222f821b65739239. * dlopen from dp lib but not TF --- .gitignore | 2 ++ source/CMakeLists.txt | 3 --- source/api_cc/CMakeLists.txt | 1 - source/api_cc/include/common.h | 6 ++++++ source/api_cc/src/DataModifier.cc | 1 + source/api_cc/src/DeepPot.cc | 1 + source/api_cc/src/DeepTensor.cc | 1 + source/api_cc/src/common.cc | 13 +++++++++++++ source/api_cc/tests/CMakeLists.txt | 20 ++++++++++++++++---- source/install/test_cc.sh | 11 +++++++---- source/install/test_cc_local.sh | 14 ++++++++------ source/lib/tests/CMakeLists.txt | 3 +++ source/op/CMakeLists.txt | 6 +++--- 13 files changed, 61 insertions(+), 21 deletions(-) diff --git a/.gitignore b/.gitignore index b5c08d1f7a..d515e1c5ca 100644 --- a/.gitignore +++ b/.gitignore @@ -29,6 +29,8 @@ _templates API_CC doc/api_py/ dp/ +dp_test/ +dp_test_cc/ build_lammps/ .idea/ build_tests/ diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index a3d62c09b4..d706a6d292 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -1,8 +1,5 @@ cmake_minimum_required(VERSION 3.7) project(DeePMD) -if (CMAKE_COMPILER_IS_GNUCXX) - set(CMAKE_LINK_WHAT_YOU_USE TRUE) -endif () # build cpp or python interfaces if (NOT DEFINED BUILD_CPP_IF) diff --git a/source/api_cc/CMakeLists.txt b/source/api_cc/CMakeLists.txt index 895a06baea..830ecd6b78 100644 --- a/source/api_cc/CMakeLists.txt +++ b/source/api_cc/CMakeLists.txt @@ -17,7 +17,6 @@ add_library(${libname} SHARED ${LIB_SRC}) # link: libdeepmd libdeepmd_op libtensorflow_cc libtensorflow_framework target_link_libraries (${libname} PUBLIC ${LIB_DEEPMD} ${TensorFlow_LIBRARY} ${TensorFlowFramework_LIBRARY}) -target_link_libraries (${libname} PRIVATE ${LIB_DEEPMD_OP}) target_include_directories(${libname} PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}/include ${CMAKE_CURRENT_BINARY_DIR} ${TensorFlow_INCLUDE_DIRS}) set_target_properties( diff --git a/source/api_cc/include/common.h b/source/api_cc/include/common.h index 96f6057358..a07caac546 100644 --- a/source/api_cc/include/common.h +++ b/source/api_cc/include/common.h @@ -116,6 +116,12 @@ void get_env_nthreads(int & num_intra_nthreads, int & num_inter_nthreads); +/** + * @brief Dynamically load OP library. This should be called before loading graphs. + */ +void +load_op_library(); + /** @struct deepmd::deepmd_exception **/ diff --git a/source/api_cc/src/DataModifier.cc b/source/api_cc/src/DataModifier.cc index f704ba599e..c6c009b0d8 100644 --- a/source/api_cc/src/DataModifier.cc +++ b/source/api_cc/src/DataModifier.cc @@ -33,6 +33,7 @@ init (const std::string & model, get_env_nthreads(num_intra_nthreads, num_inter_nthreads); options.config.set_inter_op_parallelism_threads(num_inter_nthreads); options.config.set_intra_op_parallelism_threads(num_intra_nthreads); + deepmd::load_op_library(); deepmd::check_status(NewSession(options, &session)); deepmd::check_status(ReadBinaryProto(Env::Default(), model, &graph_def)); deepmd::check_status(session->Create(graph_def)); diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index 8bf212e520..047c665e8d 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -189,6 +189,7 @@ init (const std::string & model, const int & gpu_rank, const std::string & file_ get_env_nthreads(num_intra_nthreads, num_inter_nthreads); options.config.set_inter_op_parallelism_threads(num_inter_nthreads); options.config.set_intra_op_parallelism_threads(num_intra_nthreads); + deepmd::load_op_library(); if(file_content.size() == 0) check_status (ReadBinaryProto(Env::Default(), model, &graph_def)); diff --git a/source/api_cc/src/DeepTensor.cc b/source/api_cc/src/DeepTensor.cc index 419c97aa65..316b6ec3a9 100644 --- a/source/api_cc/src/DeepTensor.cc +++ b/source/api_cc/src/DeepTensor.cc @@ -33,6 +33,7 @@ init (const std::string & model, get_env_nthreads(num_intra_nthreads, num_inter_nthreads); options.config.set_inter_op_parallelism_threads(num_inter_nthreads); options.config.set_intra_op_parallelism_threads(num_intra_nthreads); + deepmd::load_op_library(); deepmd::check_status (NewSession(options, &session)); deepmd::check_status (ReadBinaryProto(Env::Default(), model, &graph_def)); deepmd::check_status (session->Create(graph_def)); diff --git a/source/api_cc/src/common.cc b/source/api_cc/src/common.cc index 8693c14b5c..b19f79d42e 100644 --- a/source/api_cc/src/common.cc +++ b/source/api_cc/src/common.cc @@ -1,6 +1,7 @@ #include "common.h" #include "AtomMap.h" #include "device.h" +#include using namespace tensorflow; @@ -228,6 +229,18 @@ get_env_nthreads(int & num_intra_nthreads, } } +void +deepmd:: +load_op_library() +{ + tensorflow::Env* env = tensorflow::Env::Default(); + std::string dso_path = env->FormatLibraryFileName("deepmd_op", ""); + void* dso_handle = dlopen(dso_path.c_str(), RTLD_NOW | RTLD_LOCAL); + if (!dso_handle) { + throw deepmd::deepmd_exception(dso_path + " is not found! You can add the library directory to LD_LIBRARY_PATH"); + } +} + std::string deepmd:: name_prefix(const std::string & scope) diff --git a/source/api_cc/tests/CMakeLists.txt b/source/api_cc/tests/CMakeLists.txt index caa62c82f8..bd7c23a5a3 100644 --- a/source/api_cc/tests/CMakeLists.txt +++ b/source/api_cc/tests/CMakeLists.txt @@ -1,6 +1,5 @@ cmake_minimum_required(VERSION 3.9) project(deepmd_api_test) -set(CMAKE_LINK_WHAT_YOU_USE TRUE) if (NOT DEFINED BUILD_CPP_IF) set(BUILD_CPP_IF TRUE) @@ -99,11 +98,11 @@ else() endif() if (USE_CUDA_TOOLKIT) - target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} ${opname} pthread ${TensorFlow_LIBRARY} rt deepmd_op_cuda coverage_config) + target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} pthread ${TensorFlow_LIBRARY} rt deepmd_op_cuda coverage_config) elseif(USE_ROCM_TOOLKIT) - target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} ${opname} pthread ${TensorFlow_LIBRARY} rt deepmd_op_rocm coverage_config) + target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} pthread ${TensorFlow_LIBRARY} rt deepmd_op_rocm coverage_config) else() - target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} ${opname} pthread ${TensorFlow_LIBRARY} rt coverage_config) + target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} pthread ${TensorFlow_LIBRARY} rt coverage_config) endif() find_package(Protobuf) @@ -134,3 +133,16 @@ if(NOT GTEST_LIBRARIES) else () include_directories(${GTEST_INCLUDE_DIRS}) endif () + +set_target_properties( + runUnitTests + PROPERTIES + INSTALL_RPATH "$ORIGIN/../lib" +) +set_target_properties( + ${apiname} + PROPERTIES + INSTALL_RPATH "$ORIGIN;${TensorFlow_LIBRARY_PATH}" +) +install(TARGETS runUnitTests DESTINATION bin/) +install(TARGETS ${libname} ${apiname} ${opname} DESTINATION lib/) diff --git a/source/install/test_cc.sh b/source/install/test_cc.sh index 60463c5bc9..6b07b802ba 100755 --- a/source/install/test_cc.sh +++ b/source/install/test_cc.sh @@ -7,29 +7,32 @@ NPROC=$(nproc --all) #------------------ +INSTALL_PREFIX=${SCRIPT_PATH}/../../dp_test BUILD_TMP_DIR=${SCRIPT_PATH}/../build_tests mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} -cmake ../lib/tests +cmake ../lib/tests -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} make -j${NPROC} +make install #------------------ -${BUILD_TMP_DIR}/runUnitTests +${INSTALL_PREFIX}/bin/runUnitTests #------------------ BUILD_TMP_DIR=${SCRIPT_PATH}/../build_cc_tests -INSTALL_PREFIX=${SCRIPT_PATH}/../../dp +INSTALL_PREFIX=${SCRIPT_PATH}/../../dp_test_cc mkdir -p ${BUILD_TMP_DIR} mkdir -p ${INSTALL_PREFIX} cd ${BUILD_TMP_DIR} cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} ../api_cc/tests make -j${NPROC} +make install #------------------ cd ${SCRIPT_PATH}/../api_cc/tests -${BUILD_TMP_DIR}/runUnitTests +${INSTALL_PREFIX}/bin/runUnitTests #------------------ # upload to codecov diff --git a/source/install/test_cc_local.sh b/source/install/test_cc_local.sh index 71d6954d46..e5a1070186 100755 --- a/source/install/test_cc_local.sh +++ b/source/install/test_cc_local.sh @@ -6,27 +6,29 @@ SCRIPT_PATH=$(dirname $(realpath -s $0)) NPROC=$(nproc --all) #------------------ - +INSTALL_PREFIX=${SCRIPT_PATH}/../../dp_test BUILD_TMP_DIR=${SCRIPT_PATH}/../build_tests mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} -cmake ../lib/tests +cmake ../lib/tests -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} make -j${NPROC} +make install #------------------ -${BUILD_TMP_DIR}/runUnitTests +${INSTALL_PREFIX}/bin/runUnitTests #------------------ echo "try to find tensorflow in ${tensorflow_root}" BUILD_TMP_DIR=${SCRIPT_PATH}/../build_cc_tests -INSTALL_PREFIX=${SCRIPT_PATH}/../../dp +INSTALL_PREFIX=${SCRIPT_PATH}/../../dp_test_cc mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} -cmake -DINSTALL_TENSORFLOW=FALSE -DTENSORFLOW_ROOT=${tensorflow_root} ../api_cc/tests +cmake -DINSTALL_TENSORFLOW=FALSE -DTENSORFLOW_ROOT=${tensorflow_root} ../api_cc/tests -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} make -j${NPROC} +make install #------------------ cd ${SCRIPT_PATH}/../api_cc/tests -${BUILD_TMP_DIR}/runUnitTests +${INSTALL_PREFIX}/bin/runUnitTests diff --git a/source/lib/tests/CMakeLists.txt b/source/lib/tests/CMakeLists.txt index b5a0460c54..8c3a3e4c16 100644 --- a/source/lib/tests/CMakeLists.txt +++ b/source/lib/tests/CMakeLists.txt @@ -106,3 +106,6 @@ if(NOT GTEST_LIBRARIES) else () include_directories(${GTEST_INCLUDE_DIRS}) endif () + +install(TARGETS runUnitTests DESTINATION bin/) +install(TARGETS runUnitTests DESTINATION lib/) diff --git a/source/op/CMakeLists.txt b/source/op/CMakeLists.txt index 96c02ec71c..8b483b2e5d 100644 --- a/source/op/CMakeLists.txt +++ b/source/op/CMakeLists.txt @@ -8,7 +8,7 @@ file(GLOB OP_GRADS_SRC custom_op.cc prod_force_grad.cc prod_force_grad_multi_dev file(GLOB OP_PY *.py) if (BUILD_CPP_IF) - add_library(${LIB_DEEPMD_OP} SHARED ${OP_SRC}) + add_library(${LIB_DEEPMD_OP} MODULE ${OP_SRC}) # link: libdeepmd libtensorflow_cc libtensorflow_framework target_link_libraries (${LIB_DEEPMD_OP} PUBLIC ${TensorFlow_LIBRARY} ${TensorFlowFramework_LIBRARY}) target_link_libraries (${LIB_DEEPMD_OP} PRIVATE ${LIB_DEEPMD}) @@ -17,8 +17,8 @@ if (BUILD_CPP_IF) endif (BUILD_CPP_IF) if (BUILD_PY_IF) - add_library(op_abi SHARED ${OP_SRC} ${OP_LIB}) - add_library(op_grads SHARED ${OP_GRADS_SRC}) + add_library(op_abi MODULE ${OP_SRC} ${OP_LIB}) + add_library(op_grads MODULE ${OP_GRADS_SRC}) message(STATUS ${TensorFlowFramework_LIBRARY}) # link: libdeepmd libtensorflow_framework From f5b0abb7acc63aec7bd144ee914f0290bc690f05 Mon Sep 17 00:00:00 2001 From: readthedocs-assistant <96542097+readthedocs-assistant@users.noreply.github.com> Date: Fri, 21 Jan 2022 02:55:08 +0100 Subject: [PATCH 06/12] Update Read the Docs configuration (automatic) (#1431) The following migrators were applied: - Migrate to `build.tools` configuration. This uses the new base Docker image based on Ubuntu 20.04 introduced in October 2021 and picks an appropriate Python version for your project (read [our blog post](https://blog.readthedocs.com/new-build-specification/) for details). Notice that now you can specify the Node.js, Rust, and Go versions as well. *Note:* Some system dependencies are not preinstalled anymore, so this might require manually adding them to `build.apt_packages` (see [our documentation](https://docs.readthedocs.io/en/stable/config-file/v2.html#build-apt-packages>)). - Migrate to Mamba as a drop-in replacement for Conda. Your project requested using Mamba instead of Conda for performance reasons. Now this is included in your configuration and you can change it without our intervention. Co-authored-by: Han Wang --- .readthedocs.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.readthedocs.yml b/.readthedocs.yml index 90fedfd292..6f3ff6be3f 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -1,4 +1,8 @@ version: 2 +build: + os: ubuntu-20.04 + tools: + python: mambaforge-4.10 conda: environment: doc/environment.yml formats: all From 83f5dc8e2e42a1bafec5eef026c6759c715b8dbb Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 22 Jan 2022 04:03:55 -0500 Subject: [PATCH 07/12] fix `cast_precision` breaking docstring (#1437) --- deepmd/common.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/deepmd/common.py b/deepmd/common.py index 1f9d3afb0c..d32422f0db 100644 --- a/deepmd/common.py +++ b/deepmd/common.py @@ -538,11 +538,6 @@ def cast_precision(func: Callable) -> Callable: If it does not match (e.g. it is an integer), the decorator will do nothing on it. - Parameters - ---------- - precision : tf.DType - Tensor data type that casts to - Returns ------- Callable @@ -560,6 +555,7 @@ def cast_precision(func: Callable) -> Callable: ... def f(x: tf.Tensor, y: tf.Tensor) -> tf.Tensor: ... return x ** 2 + y """ + @wraps(func) def wrapper(self, *args, **kwargs): # only convert tensors returned_tensor = func( From 6238482cf2e83b467fe8bdeb43ede1897a9861d0 Mon Sep 17 00:00:00 2001 From: liangadam <45301969+liangadam@users.noreply.github.com> Date: Sat, 22 Jan 2022 17:06:12 +0800 Subject: [PATCH 08/12] Add image link of ROCm version. (#1432) * Add image link of ROCm version. * Update easy-install.md Co-authored-by: Han Wang --- doc/install/easy-install.md | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/doc/install/easy-install.md b/doc/install/easy-install.md index 55720b59e4..b33adf980d 100644 --- a/doc/install/easy-install.md +++ b/doc/install/easy-install.md @@ -53,3 +53,8 @@ To pull the GPU version: ```bash docker pull ghcr.io/deepmodeling/deepmd-kit:2.0.0_cuda10.1_gpu ``` + +To pull the ROCm version: +```bash +docker pull deepmodeling/dpmdkit-rocm:dp2.0.3-rocm4.5.2-tf2.6-lmp29Sep2021 +``` From bcfb127c4785e5f0783b3264acf31cba58bd1ba9 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 24 Jan 2022 01:31:39 -0500 Subject: [PATCH 09/12] fix a typo in document (#1445) Fix #1339. --- doc/data/data-conv.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/data/data-conv.md b/doc/data/data-conv.md index 96a0cb4e30..4458e4eb17 100644 --- a/doc/data/data-conv.md +++ b/doc/data/data-conv.md @@ -51,5 +51,5 @@ box.raw coord.raw energy.raw force.raw set.000 set.001 set.002 type.raw ``` It generates three sets `set.000`, `set.001` and `set.002`, with each set contains 2000 frames. One do not need to take care of the binary data files in each of the `set.*` directories. The path containing `set.*` and `type.raw` is called a *system*. -If one needs to train a non-periodic system, an empty `nopbc` file should be put under the system directory. `box.raw` is not necessary is a non-periodic system. +If one needs to train a non-periodic system, an empty `nopbc` file should be put under the system directory. `box.raw` is not necessary in a non-periodic system. From 1ee6987954076e563ebbaac76191d5fd9f009a6c Mon Sep 17 00:00:00 2001 From: Han Wang Date: Fri, 28 Jan 2022 07:51:25 +0800 Subject: [PATCH 10/12] Dplr doc and examples (#1458) * add doc and examples for deep potential long-range * add "* *" to pair style. use warning section of RTD for warning message * rst syntax does not work in md. changed Co-authored-by: Han Wang --- README.md | 1 + doc/model/dplr.md | 171 +++++ doc/model/index.md | 3 +- doc/model/index.rst | 3 +- examples/water/dplr/lmp/conf.lmp | 663 ++++++++++++++++++ examples/water/dplr/lmp/in.lammps | 71 ++ .../dplr/train/data/set.000/atomic_dipole.npy | Bin 0 -> 92288 bytes .../water/dplr/train/data/set.000/box.npy | Bin 0 -> 1208 bytes .../water/dplr/train/data/set.000/coord.npy | Bin 0 -> 138368 bytes .../water/dplr/train/data/set.000/energy.npy | Bin 0 -> 248 bytes .../water/dplr/train/data/set.000/force.npy | Bin 0 -> 138368 bytes .../water/dplr/train/data/set.000/virial.npy | Bin 0 -> 1208 bytes examples/water/dplr/train/data/type.raw | 384 ++++++++++ examples/water/dplr/train/data/type_map.raw | 2 + examples/water/dplr/train/dw.json | 67 ++ examples/water/dplr/train/ener.json | 68 ++ 16 files changed, 1431 insertions(+), 2 deletions(-) create mode 100644 doc/model/dplr.md create mode 100644 examples/water/dplr/lmp/conf.lmp create mode 100644 examples/water/dplr/lmp/in.lammps create mode 100644 examples/water/dplr/train/data/set.000/atomic_dipole.npy create mode 100644 examples/water/dplr/train/data/set.000/box.npy create mode 100644 examples/water/dplr/train/data/set.000/coord.npy create mode 100644 examples/water/dplr/train/data/set.000/energy.npy create mode 100644 examples/water/dplr/train/data/set.000/force.npy create mode 100644 examples/water/dplr/train/data/set.000/virial.npy create mode 100644 examples/water/dplr/train/data/type.raw create mode 100644 examples/water/dplr/train/data/type_map.raw create mode 100644 examples/water/dplr/train/dw.json create mode 100644 examples/water/dplr/train/ener.json diff --git a/README.md b/README.md index 6e9d43648b..0b84c705dd 100644 --- a/README.md +++ b/README.md @@ -97,6 +97,7 @@ A full [document](doc/train/train-input-auto.rst) on options in the training inp - [Fit energy](doc/model/train-energy.md) - [Fit `tensor` like `Dipole` and `Polarizability`](doc/model/train-fitting-tensor.md) - [Train a Deep Potential model using `type embedding` approach](doc/model/train-se-e2-a-tebd.md) + - [Deep potential long-range](doc/model/dplr.md) - [Training](doc/train/index.md) - [Training a model](doc/train/training.md) - [Advanced options](doc/train/training-advanced.md) diff --git a/doc/model/dplr.md b/doc/model/dplr.md new file mode 100644 index 0000000000..07184dc9cd --- /dev/null +++ b/doc/model/dplr.md @@ -0,0 +1,171 @@ +# Deep potential long-range (DPLR) + +Notice: **The interfaces of DPLR are not stable and subject to change** + +The method of DPLR is described in [this paper][1]. One is recommended to read the paper before using the DPLR. + +In the following, we take the DPLR model for example to introduce the training and LAMMPS simulation with the DPLR model. The DPLR model is training in two steps. + +### Train a deep Wannier model for Wannier centroids + +We use the deep Wannier model (DW) to represent the relative position of the Wannier centroid (WC) with the atom to which it is associated. One may consult the introduction of the [dipole model](train-fitting-tensor.md) for a detailed introduction. An example input `wc.json` and a small dataset `data` for tutorial purposes can be found in +```bash +$deepmd_source_dir/examples/water/dplr/train/ +``` +It is noted that **the tutorial dataset is not enough for training a productive model**. +Two settings make the training input script different from an energy training input: +```json + "fitting_net": { + "type": "dipole", + "dipole_type": [0], + "neuron": [128, 128, 128], + "seed": 1 + }, +``` +The type of fitting is set to `"dipole"`. The dipole is associate to type 0 atoms (oxygens), by the setting `"dipole_type": [0]`. What we trained is the displacement of the WC from the corresponding oxygen atom. It shares the same training input as atomic dipole because both are 3-dimensional vectors defined on atoms. +The loss section is provided as follows +```json + "loss": { + "type": "tensor", + "pref": 0.0, + "pref_atomic": 1.0 + }, +``` +so that the atomic dipole is trained as labels. Note that the numpy compressed file `atomic_dipole.npy` should be provided in each dataset. + +The training and freezing can be started from the example directory by +```bash +dp train dw.json && dp freeze -o dw.pb +``` + +### Train the DPLR model + +The training of the DPLR model is very similar to the standard short-range DP models. An example input script can be found in the example directory. The following section is introduced to compute the long-range energy contribution of the DPLR model, and modify the short-range DP model by this part. +```json + "modifier": { + "type": "dipole_charge", + "model_name": "dw.pb", + "model_charge_map": [-8], + "sys_charge_map": [6, 1], + "ewald_h": 1.00, + "ewald_beta": 0.40 + }, +``` +The `"model_name"` specifies which DW model is used to predict the position of WCs. `"model_charge_map"` gives the amount of charge assigned to WCs. `"sys_charge_map"` provides the nuclear charge of oxygen (type 0) and hydrogen (type 1) atoms. `"ewald_beta"` (unit A^{-1}) gives the spread parameter controls the spread of Gaussian charges, and `"ewald_h"` (unit A) assigns the grid size of Fourier transform. +The DPLR model can be trained and frozen by (from the example directory) +``` +dp train ener.json && dp freeze -o ener.pb +``` + +## Molecular dynamics simulation with DPLR + +In MD simulations, the long-range part of the DPLR is calculated by the LAMMPS `kspace` support. Then the long-range interaction is back-propagated to atoms by DeePMD-kit. This setup is commonly used in classical molecular dynamics simulations as the "virtual site". Unfortunately, LAMMPS does not natively support virtual sites, so we have to hack the LAMMPS code, which makes the input configuration and script a little wired. + +An example of input configuration file and script can be found in +```bash +$deepmd_source_dir/examples/water/dplr/lmp/ +``` + +We use `atom_style full` for DPLR simulations. the coordinates of the WCs are explicitly written to the configuration file. Moreover, a virtual bond is established between the oxygens and the WCs to indicate they are associated together. The configuration file containing 128 H2O molecules is thus written as +``` + +512 atoms +3 atom types +128 bonds +1 bond types + +0 16.421037674 xlo xhi +0 16.421037674 ylo yhi +0 16.421037674 zlo zhi +0 0 0 xy xz yz + +Masses + +1 16 +2 2 +3 16 + +Atoms + + 1 1 1 6 8.4960699081e+00 7.5073699951e+00 9.6371297836e+00 + 2 2 1 6 4.0597701073e+00 6.8156299591e+00 1.2051420212e+01 +... + + 385 1 3 -8 8.4960699081e+00 7.5073699951e+00 9.6371297836e+00 + 386 2 3 -8 4.0597701073e+00 6.8156299591e+00 1.2051420212e+01 +... + +Bonds + +1 1 1 385 +2 1 2 386 +... +``` +The oxygens and hydrogens are assigned with atom types 1 and 2 (corresponding to training atom types 0 and 1), respectively. The WCs are assigned with atom type 3. We want to simulate heavy water so the mass of hydrogens is set to 2. + +An example input script is provided in +```bash +$deepmd_source_dir/examples/water/dplr/lmp/in.lammps +``` +Here are some explanations +``` +# groups of real and virtual atoms +group real_atom type 1 2 +group virtual_atom type 3 + +# bond between real and its corresponding virtual site should be given +# to setup a map between real and virtual atoms. However, no real +# bonded interaction is applied, thus bond_sytle "zero" is used. +pair_style deepmd ener.pb +pair_coeff * * +bond_style zero +bond_coeff * +special_bonds lj/coul 1 1 1 angle no +``` +Type 1 and 2 (O and H) are `real_atom`s, while type 3 (WCs) are `virtual_atom`s. The model file `ener.pb` stores both the DW and DPLR models, so the position of WCs and the energy can be inferred from it. A virtual bond type is specified by `bond_style zero`. The `special_bonds` command switches off the exclusion of intramolecular interactions. + +``` +# kspace_style "pppm/dplr" should be used. in addition the +# gewald(1/distance) should be set the same as that used in +# training. Currently only ik differentiation is supported. +kspace_style pppm/dplr 1e-5 +kspace_modify gewald ${BETA} diff ik mesh ${KMESH} ${KMESH} ${KMESH} +``` +The long-range part is calculated by the `kspace` support of LAMMPS. The `kspace_style` `pppm/dplr` is required. The spread parameter set by variable `BETA` should be set the same as that used in training. The `KMESH` should be set dense enough so the long-range calculation is converged. + +``` +# "fix dplr" set the position of the virtual atom, and spread the +# electrostatic interaction asserting on the virtual atom to the real +# atoms. "type_associate" associates the real atom type its +# corresponding virtual atom type. "bond_type" gives the type of the +# bond between the real and virtual atoms. +fix 0 all dplr model ener.pb type_associate 1 3 bond_type 1 +fix_modify 0 virial yes +``` +The fix command `dplr` calculates the position of WCs by the DW model and back-propagates the long-range interaction on virtual atoms to real toms. + +``` +# compute the temperature of real atoms, excluding virtual atom contribution +compute real_temp real_atom temp +compute real_press all pressure real_temp +fix 1 real_atom nvt temp ${TEMP} ${TEMP} ${TAU_T} +fix_modify 1 temp real_temp +``` +The temperature of the system should be computed from the real atoms. The kinetic contribution in the pressure tensor is also computed from the real atoms. The thermostat is applied to only real atoms. The computed temperature and pressure of real atoms can be accessed by, e.g. +``` +fix thermo_print all print ${THERMO_FREQ} "$(step) $(pe) $(ke) $(etotal) $(enthalpy) $(c_real_temp) $(c_real_press) $(vol) $(c_real_press[1]) $(c_real_press[2]) $(c_real_press[3])" append thermo.out screen no title "# step pe ke etotal enthalpy temp press vol pxx pyy pzz" +``` + +The LAMMPS simulation can be started from the example directory by +``` +lmp -i in.lammps +``` +If LAMMPS complains that no model file `ener.pb` exists, it can be copied from the training example directory. + +The MD simulation lasts for only 20 steps. If one runs a longer simulation, it will blow up, because the model is trained with a very limited dataset for a very short training steps, thus is of poor quality. + +Another restriction should be noted is that the energies printed at the zero step is not correct. This is because at the zero step the position of the WC has not been updated with the DW model. The energies printed in later steps are correct. + + + +[1]: https://arxiv.org/abs/2112.13327 diff --git a/doc/model/index.md b/doc/model/index.md index 715860f7b1..cce3ec57ec 100644 --- a/doc/model/index.md +++ b/doc/model/index.md @@ -7,4 +7,5 @@ - [Descriptor `"hybrid"`](train-hybrid.md) - [Fit energy](train-energy.md) - [Fit `tensor` like `Dipole` and `Polarizability`](train-fitting-tensor.md) -- [Train a Deep Potential model using `type embedding` approach](train-se-e2-a-tebd.md) \ No newline at end of file +- [Train a Deep Potential model using `type embedding` approach](train-se-e2-a-tebd.md) +- [Deep potential long-range](dplr.md) diff --git a/doc/model/index.rst b/doc/model/index.rst index b264d95eca..1cc0f7e6ea 100644 --- a/doc/model/index.rst +++ b/doc/model/index.rst @@ -11,4 +11,5 @@ Model train-hybrid train-energy train-fitting-tensor - train-se-e2-a-tebd \ No newline at end of file + train-se-e2-a-tebd + dplr diff --git a/examples/water/dplr/lmp/conf.lmp b/examples/water/dplr/lmp/conf.lmp new file mode 100644 index 0000000000..11905861c9 --- /dev/null +++ b/examples/water/dplr/lmp/conf.lmp @@ -0,0 +1,663 @@ + + +512 atoms +3 atom types +128 bonds +1 bond types + +0 16.421037674 xlo xhi +0 16.421037674 ylo yhi +0 16.421037674 zlo zhi +0 0 0 xy xz yz + +Masses + +1 16 +2 2 +3 16 + +Atoms + + 1 1 1 6 8.4960699081e+00 7.5073699951e+00 9.6371297836e+00 + 2 2 1 6 4.0597701073e+00 6.8156299591e+00 1.2051420212e+01 + 3 3 1 6 2.6408200264e+00 1.0598219871e+01 9.3506002426e+00 + 4 4 1 6 1.1694219589e+01 1.4214019775e+01 1.3693120003e+01 + 5 5 1 6 8.7306203842e+00 1.3607620239e+01 1.2758020401e+01 + 6 6 1 6 1.0342249870e+01 2.8897099495e+00 1.3001319885e+01 + 7 7 1 6 1.6010500193e+00 6.4406399727e+00 5.3241600990e+00 + 8 8 1 6 3.1527600288e+00 1.2283720017e+01 1.5380720138e+01 + 9 9 1 6 1.4798919678e+01 1.5740220070e+01 6.1582899094e+00 + 10 10 1 6 9.2309398651e+00 1.5580719948e+01 8.5355997090e-01 + 11 11 1 6 9.1436700821e+00 1.6327819824e+01 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120 504 +121 1 121 505 +122 1 122 506 +123 1 123 507 +124 1 124 508 +125 1 125 509 +126 1 126 510 +127 1 127 511 +128 1 128 512 diff --git a/examples/water/dplr/lmp/in.lammps b/examples/water/dplr/lmp/in.lammps new file mode 100644 index 0000000000..eb082ea5ab --- /dev/null +++ b/examples/water/dplr/lmp/in.lammps @@ -0,0 +1,71 @@ +# bulk water +variable NSTEPS equal 20 +variable DT equal 0.0005 +variable BETA equal 0.4 +variable KMESH equal 32 +variable THERMO_FREQ equal 2 +variable DUMP_FREQ equal 20 +variable TEMP equal 300.000000 +variable PRES equal 1.000000 +variable TAU_T equal 0.100000 +variable TAU_P equal 0.500000 + +units metal +boundary p p p +atom_style full + +# the neighbor list between real (1) and its corresponding virtual +# type (3) should be excluded +neighbor 2.0 bin +neigh_modify every 10 delay 0 check no exclude type 1 3 + +read_data conf.lmp +write_data init.lmp + +# groups of real and virtual atoms +group real_atom type 1 2 +group virtual_atom type 3 + +# bond between real and its corresponding virtual site should be given +# to setup a map between real and virtual atoms. However, no real +# bonded interaction is applied, thus bond_sytle "zero" is used. +pair_style deepmd ener.pb +pair_coeff * * +bond_style zero +bond_coeff * +special_bonds lj/coul 1 1 1 angle no + +# kspace_style "pppm/dplr" should be used. in addition the +# gewald(1/distance) should be set the same as that used in +# training. Currently only ik differentiation is supported. +kspace_style pppm/dplr 1e-5 +kspace_modify gewald ${BETA} diff ik mesh ${KMESH} ${KMESH} ${KMESH} + +# "fix dplr" set the position of the virtual atom, and spread the +# electrostatic interaction asserting on the virtual atom to the real +# atoms. "type_associate" associates the real atom type the its +# corresponding virtual atom type. "bond_type" gives the type of the +# bond between the real and virtual atoms. +fix 0 all dplr model ener.pb type_associate 1 3 bond_type 1 +fix_modify 0 virial yes + +# compute the temperature of real atoms, excluding virtual atom contribution +compute real_temp real_atom temp +compute real_press all pressure real_temp +fix 1 real_atom nvt temp ${TEMP} ${TEMP} ${TAU_T} +fix_modify 1 temp real_temp + +timestep ${DT} +thermo ${THERMO_FREQ} +thermo_style custom step ke pe etotal enthalpy temp press vol lx ly lz pxx pyy pzz +thermo_modify temp real_temp press real_press +dump 1 real_atom custom ${DUMP_FREQ} water.dump id type x y z vx vy vz +fix thermo_print all print ${THERMO_FREQ} "$(step) $(pe) $(ke) $(etotal) $(enthalpy) $(c_real_temp) $(c_real_press) $(vol) $(c_real_press[1]) $(c_real_press[2]) $(c_real_press[3])" append thermo.out screen no title "# step pe ke etotal enthalpy temp press vol pxx pyy pzz" + +velocity real_atom create ${TEMP} 23456784 +velocity real_atom zero linear + 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zU;@e)IRsOYk~##2+wtIc7ueo$JZQtF zRHHU?y-~YI`+v7s|M4+uQm2{A+>F62rZ>Jy`a(O2q8b2CwR;tnzxY%Vp`guZ2H_-jQUDIGT6Y&{@7a-omGz0MoV9C1B> zhPHdHT%DoeNqf(*hZzYN*R15~Dg&Y6bZIKrkH1M7DI4gi!y6eq;D4Ix$`;5CM=!+C zsq16pU8dnt4R4!a?PIOfFVzb)%;~&JKk1f`w4z^>e5RBgs!9tipYt*_RDFFs@PjXl z+ipM3raiw%@YRtO{Kf1ua>I)s6!95DCav7pYZ{DSC0n@vBl^?xuRz0^P&pl)dyDLm zb)xLhxCDp84r+WYEH`Y3HBkDt7FMY#poclEUvr%ZhFT#g&E4 zXqb_5lC3$PKqm{9^3wbi+2oczq^@NQ4I?Vg)9t07Qper>%-U_2V9|ziG&}vJK*IrN zEj=@QignLlV}ot^92&3Y@)3hcZn(Q~9eMBe2xs&Wrp-)}-CW#6_NtITLuII)5-oRx zqCUiQ<24LcO$6C}tCrAk^rbhb(_s-8HBayp9oe#tGYYD9ek0JZ_}nY3s>eaA+Sc)1 zp1&kG6xb)ao}FcA*cT3vY3mW*@`6#iq>h$gMM4L!OrK2I0P@SwF?d{OfuDf3gs4plsZH^&A=L;rVj!#T@w3QR4aYeUsyvN@K+uD&Ib zIcrjG7^{e(G;fG5-?$a Date: Fri, 28 Jan 2022 21:55:25 -0500 Subject: [PATCH 11/12] skip `data_stat` in `init_from_model` and `restart` mode (#1463) `std` and `avg` are stored as variables. `saver.restore` will restore and override it. So `data_stat` before `saver.restore` is useless. Note that currently `init_from_frz_model` does not restore these variables. I also add a message before `data_stat`. It sometimes takes long time. --- deepmd/train/trainer.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/deepmd/train/trainer.py b/deepmd/train/trainer.py index 927074c1c6..21f078b763 100644 --- a/deepmd/train/trainer.py +++ b/deepmd/train/trainer.py @@ -282,7 +282,12 @@ def build (self, )) self.type_map = data.get_type_map() self.batch_size = data.get_batch_size() - self.model.data_stat(data) + if self.run_opt.init_mode not in ('init_from_model', 'restart'): + # self.saver.restore (in self._init_session) will restore avg and std variables, so data_stat is useless + # currently init_from_frz_model does not restore data_stat variables + # TODO: restore avg and std in the init_from_frz_model mode + log.info("data stating... (this step may take long time)") + self.model.data_stat(data) # config the init_frz_model command if self.run_opt.init_mode == 'init_from_frz_model': From 0d8fe0a69aebd45e906854434ed5e1c46d177183 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 3 Feb 2022 22:32:01 -0500 Subject: [PATCH 12/12] bump the Python version to 3.10 (#1465) * bump the testing Python version to 3.10 Test whether deepmd-kit is compatible with the latest Python. TF 2.8 was just released with Python 3.10 support. * add cp310 to wheel building * the version is not a float... --- .github/workflows/build_wheel.yml | 2 +- .github/workflows/test_python.yml | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/build_wheel.yml b/.github/workflows/build_wheel.yml index bc6a375c81..936aa6b65f 100644 --- a/.github/workflows/build_wheel.yml +++ b/.github/workflows/build_wheel.yml @@ -25,7 +25,7 @@ jobs: - name: Build wheels env: - CIBW_BUILD: "cp36-* cp37-* cp38-* cp39-*" + CIBW_BUILD: "cp36-* cp37-* cp38-* cp39-* cp310-*" CIBW_MANYLINUX_X86_64_IMAGE: ghcr.io/deepmodeling/manylinux2010_x86_64_tensorflow CIBW_BEFORE_BUILD: pip install tensorflow CIBW_SKIP: "*-win32 *-manylinux_i686 *-musllinux*" diff --git a/.github/workflows/test_python.yml b/.github/workflows/test_python.yml index 3c957e7758..93b65dcca5 100644 --- a/.github/workflows/test_python.yml +++ b/.github/workflows/test_python.yml @@ -42,10 +42,10 @@ jobs: - python: 3.7 gcc: 8 tf: - - python: 3.8 + - python: "3.10" gcc: 5 tf: - - python: 3.8 + - python: "3.10" gcc: 8 tf: