From fad8eb2e89ffb616309ff1b1c4e07b07f04e09c2 Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Thu, 15 Apr 2021 12:17:12 +0200 Subject: [PATCH] - Fixed small dataset cycle 8169 to transform to replacement updates and regenerated the hdf5 file. - Simplified makefiles. --- Makefile | 24 +- Makefile.verificarlo | 37 +- datasets/qmcchem_update-size_dist.log | 24924 ---------------- datasets/qmcchem_update-size_dist.pdf | Bin 11472 -> 0 bytes .../small/{dataset.small.dat => dataset.dat} | 10 +- .../{dataset.small.hdf5 => dataset.hdf5} | Bin 30583 -> 30583 bytes src/SM_MaponiA3S.cpp | 2 +- 7 files changed, 29 insertions(+), 24968 deletions(-) delete mode 100644 datasets/qmcchem_update-size_dist.log delete mode 100644 datasets/qmcchem_update-size_dist.pdf rename datasets/small/{dataset.small.dat => dataset.dat} (99%) rename datasets/small/{dataset.small.hdf5 => dataset.hdf5} (76%) diff --git a/Makefile b/Makefile index 6fd703e..9fb8aca 100644 --- a/Makefile +++ b/Makefile @@ -18,12 +18,13 @@ else ifeq ($(ENV),GNU) OPT = -O0 DEBUG = -g else - $(error No valid compiler environment set in $$ENV. First run: $$ source smvars.sh {intel | llvm | gnu}) + $(error No valid compiler environment set in $$ENV. \ + First run: $$ source smvars.sh {intel | llvm | gnu}) endif -CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) +CXXFLAGS = $(OPT) $(ARCH) $(DEBUG) -fPIC FFLAGS = $(CXXFLAGS) H5CXX = h5c++ -H5CXXFLAGS = $(CXXFLAGS) -fPIC +H5CXXFLAGS = $(CXXFLAGS) FLIBS = -lstdc++ ## Includes and dependencies @@ -32,7 +33,9 @@ DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \ $(OBJ_DIR)/SM_MaponiA3S.o \ $(OBJ_DIR)/SM_Standard.o \ $(OBJ_DIR)/SM_Helpers.o -DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o +DEPS_F = $(DEPS_CXX) \ + $(OBJ_DIR)/SM_MaponiA3_mod.o \ + $(OBJ_DIR)/Helpers_mod.o ## Directory structure SRC_DIR := src @@ -70,7 +73,7 @@ $(OBJ_DIR)/%.o: $(TST_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR) $(CXX) $(CXXFLAGS) $(INCLUDE) -c -o $@ $< $(OBJ_DIR)/%.o: $(SRC_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR) - $(CXX) $(CXXFLAGS) -fPIE $(INCLUDE) -c -o $@ $< + $(CXX) $(CXXFLAGS) $(INCLUDE) -c -o $@ $< ## HDF5/C++ objects $(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR) @@ -88,17 +91,6 @@ endif $(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR) $(FC) $(FFLAGS) -I $(OBJ_DIR)/ -c -o $@ $< -### EXPLICIT BUILD RULES -## special compiler flag -fPIC otherwise h5c++ builds fail -$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR) - $(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $< - -$(OBJ_DIR)/SM_MaponiA3S.o: $(SRC_DIR)/SM_MaponiA3S.cpp $(INC_DIR)/* | $(OBJ_DIR) - $(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $< - -$(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR) - $(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $< - #### LINKING $(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR) diff --git a/Makefile.verificarlo b/Makefile.verificarlo index 44e3161..167b4b2 100644 --- a/Makefile.verificarlo +++ b/Makefile.verificarlo @@ -4,16 +4,25 @@ CXX = verificarlo-c++ FC = verificarlo-f ## Compiler flags -H5FLAGS = "-I/usr/include/hdf5/serial -L/usr/lib/x86_64-linux-gnu/hdf5/serial /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl_cpp.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_cpp.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl.a /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.a -lpthread -lsz -lz -ldl -lm -Wl,-rpath -Wl,/usr/lib/x86_64-linux-gnu/hdf5/serial" +H5FLAGS = "-I/usr/include/hdf5/serial \ + -L/usr/lib/x86_64-linux-gnu/hdf5/serial \ + /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl_cpp.a \ + /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_cpp.a \ + /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_hl.a \ + /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.a \ + -lpthread -lsz -lz -ldl -lm \ + -Wl,-rpath -Wl,/usr/lib/x86_64-linux-gnu/hdf5/serial" CXXFLAGS = -O0 -g $(H5FLAGS) -FFLAGS = -O0 -g $(H5FLAGS) +FFLAGS = $(CXXFLAGS) INCLUDE = -I $(INC_DIR)/ DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \ $(OBJ_DIR)/SM_MaponiA3S.o \ $(OBJ_DIR)/SM_Standard.o \ $(OBJ_DIR)/SM_Helpers.o -DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o +DEPS_F = $(DEPS_CXX) \ + $(OBJ_DIR)/SM_MaponiA3_mod.o \ + $(OBJ_DIR)/Helpers_mod.o FLIBS = -lstdc++ SRC_DIR := src @@ -36,7 +45,7 @@ EXEC := $(BIN_DIR)/cMaponiA3_test_3x3_3 \ all: $(EXEC) clean: - @rm -vrf $(OBJ_DIR) + @rm -vrf $(OBJ_DIR) .*.o *.dbg *.cmdx *.cmod *.ilm *.stb distclean: clean @rm -vrf $(BIN_DIR) \ @@ -53,7 +62,7 @@ $(OBJ_DIR)/%.o: $(TST_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR) $(CXX) $(CXXFLAGS) $(ARCH) $(INCLUDE) -c -o $@ $< $(OBJ_DIR)/%.o: $(SRC_DIR)/%.cpp $(INC_DIR)/* | $(OBJ_DIR) - $(CXX) $(CXXFLAGS) -fPIE $(INCLUDE) -c -o $@ $< + $(CXX) $(CXXFLAGS) $(INCLUDE) -c -o $@ $< ## HDF5/C++ objects $(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR) @@ -61,35 +70,19 @@ $(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR) ## Fortran modules $(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR) - $(FC) $(FFLAGS) $(ARCH) -module $(OBJ_DIR)/ -c -o $@ $< + $(FC) $(FFLAGS) $(ARCH) -J $(OBJ_DIR)/ -c -o $@ $< ## Fortran objects $(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR) $(FC) $(FFLAGS) $(ARCH) -I $(OBJ_DIR)/ -c -o $@ $< -### EXPLICIT BUILD RULES -## special compiler flag -fPIC otherwise h5c++ builds fail -$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR) - $(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $< - -$(OBJ_DIR)/SM_MaponiA3S.o: $(SRC_DIR)/SM_MaponiA3S.cpp $(INC_DIR)/* | $(OBJ_DIR) - $(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $< - -$(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR) - $(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $< - #### LINKING $(BIN_DIR)/cMaponiA3_test_3x3_3: $(OBJ_DIR)/cMaponiA3_test_3x3_3.o $(DEPS_CXX) | $(BIN_DIR) $(CXX) -o $@ $^ -#begin H5 $(BIN_DIR)/test_h5: $(OBJ_DIR)/test_h5.o $(DEPS_CXX) | $(BIN_DIR) $(CXX) -o $@ $^ $(H5FLAGS) -#$(BIN_DIR)/test_external_h5: $(OBJ_DIR)/test_external_h5.o $(DEPS_CXX) | $(BIN_DIR) -# $(CXX) -o $@ $^ $(H5FLAGS) -#end H5 - $(BIN_DIR)/fMaponiA3_test_3x3_3: $(DEPS_F) $(OBJ_DIR)/fMaponiA3_test_3x3_3.o | $(BIN_DIR) $(FC) $(FLIBS) -o $@ $^ diff --git a/datasets/qmcchem_update-size_dist.log b/datasets/qmcchem_update-size_dist.log deleted file mode 100644 index dad29fb..0000000 --- a/datasets/qmcchem_update-size_dist.log +++ /dev/null @@ -1,24924 +0,0 @@ -1 -1 -2 -1 -1 -2 -2 -2 -1 -2 -2 -2 -1 -3 -1 -2 -1 -1 -2 -1 -1 -12 -2 -2 -1 -11 -11 -11 -11 -1 -11 -11 -1 -1 -1 -1 -1 -1 -1 -2 -15 -2 -1 -12 -12 -12 -12 -1 -1 -12 -12 -1 -1 -1 -1 -1 -2 -1 -14 -3 -1 -9 -12 -1 -3 -4 -3 -7 -10 -4 -6 -10 -13 -1 -14 -11 -2 -13 -1 -3 -3 -1 -2 -1 -1 -1 -1 -14 -3 -8 -10 -3 -10 -10 -5 -1 -4 -1 -7 -8 -7 -9 -6 -1 -4 -1 -6 -7 -2 -7 -13 -2 -1 -1 -1 -2 -1 -1 -8 -2 -6 -5 -8 -1 -1 -1 -2 -1 -1 -1 -9 -5 -6 -5 -6 -5 -9 -1 -3 -1 -1 -1 -6 -2 -8 -1 -1 -1 -1 -2 -1 -5 -3 -5 -5 -10 -1 -3 -4 -4 -1 -1 -2 -5 -7 -5 -5 -2 -5 -15 -1 -3 -3 -7 -7 -8 -1 -3 -3 -3 -1 -6 -2 -12 -1 -2 -1 -1 -2 -5 -2 -5 -4 -5 -1 -1 -2 -2 -1 -4 -2 -5 -4 -4 -2 -4 -4 -2 -1 -1 -2 -1 -2 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-#COL_UPDATE_COMP_(04): 0.000000000000000E+00 +#COL_UPDATE_COMP_(04): -1.000000000000000E+00 #END_PACKET diff --git a/datasets/small/dataset.small.hdf5 b/datasets/small/dataset.hdf5 similarity index 76% rename from datasets/small/dataset.small.hdf5 rename to datasets/small/dataset.hdf5 index 2c0ba2e104a6345d80789f2f66e9cc4fd25c4cf8..872ecb8a576bc63a3db6f31d9de65452c7c11057 100644 GIT binary patch delta 3739 zcmV;M4rKB7?g97i0kE701Go)%v!4h313rr3!+t0Y0>y6CJv=x0Ko?U zIiV1S0ssI21ONa4cwS>*Kn5T7qi`8M*rSSL$nOUL#^VRoD&u;|+fYa%Au_Yxgix}I%yUE}gv_iI4TY?1*Z2Jq&+qr>nje`HQvvYT>L&BZ zYkTORH;4stC13#SAvd9;Qz#&~ywM?a3Te8>bb1jXBvO2Yyq;=7=9S9nI|rRGE#LAV zJAV`Se{D(dcG^%Nv^h_k8n|PM$)ozS>73{B(vvHv&$v0^s*Z<$_;(C(xIH|Z{+SW~ z7PZK+8dk#J7&GfT&j9RCvLDSC41vXs_U9s=h`^4oVtK|>b71UrH~*H%ChFNfM~+A^ zhS6e#Y}*kBD8dUv=7SVr?@+d11>+1Vhw-_df8nF(R?pkn-63Nb*b8X|!}MYAaFa}O zj606rwpjL^H-|1o<_ENCL!isDhV5F9B^HquS2wly!XimsE;_aD_)?x`oE^6rCQe;^ zJf+KyS8vz99MM$8R$rzap3E6x3U$b{P4@;QW<^{zj}wCiA7+HkKAAR@P40Yt(~K+bqA5jY)Kqk3)vzp(ebg%N!;d 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double *Updates,