From f53ea3d85db6da28a5d454d758d4aed949726039 Mon Sep 17 00:00:00 2001 From: Quxin Date: Thu, 4 Nov 2021 16:28:17 +0800 Subject: [PATCH 1/2] Make DFT+U supports scalapack --- source/Makefile.system | 4 +-- source/Makefile.vars | 78 +++++++++++++++++++++--------------------- source/input.cpp | 4 +-- 3 files changed, 43 insertions(+), 43 deletions(-) diff --git a/source/Makefile.system b/source/Makefile.system index 446294f6cbb..ba3f6d583f0 100644 --- a/source/Makefile.system +++ b/source/Makefile.system @@ -23,8 +23,8 @@ FFTW_LIB = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR} ELPA_INCLUDE_DIR = ${ELPA_DIR}/include ELPA_LIB_DIR = ${ELPA_DIR}/lib # comment out by mohan 2021-02-06 -#ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl,-rpath=${ELPA_LIB_DIR} -ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR} +ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl,-rpath=${ELPA_LIB_DIR} +#ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR} LIBXC_INCLUDE_DIR = ${LIBXC_DIR}/include LIBXC_LIB_DIR = ${LIBXC_DIR}/lib diff --git a/source/Makefile.vars b/source/Makefile.vars index f11c96766e1..404b08f71dd 100644 --- a/source/Makefile.vars +++ b/source/Makefile.vars @@ -1,39 +1,39 @@ -FORTRAN = ifort - -CPLUSPLUS = icpc -#CPLUSPLUS = /public/intel2017/bin/icpc - -CPLUSPLUS_MPI = mpiicpc -#CPLUSPLUS_MPI = /public/intel2017/impi/2017.1.132/intel64/bin/mpiicpc - -LAPACK_DIR = $(MKLROOT) -#LAPACK_DIR = /public/intel2017/compilers_and_libraries_2017.1.132/linux/mkl -#LAPACK_DIR = $(MKLROOT) -#LAPACK_DIR = /public/intel2017/mkl - -FFTW_DIR = /home/mohan/1_Software/impi_fftw-3.3.8 -#FFTW_DIR = /home/qianrui/intelcompile/impi_fftw -#FFTW_DIR = /public/udata/xiaohui/software/fftw2 -#FFTW_DIR =/opt/fftw/3.3.6-p12/intel/2017.update4 -#FFTW_DIR = /public/fftw-3.3.8 - -BOOST_DIR = /home/mohan/1_Software/impi_boost-1.70.0 -#BOOST_DIR = /home/qianrui/intelcompile/impi_boost -#BOOST_DIR = /public/udata/xiaohui/software/boost_1_39_0 -#BOOST_DIR = /opt/boost/1.64.0 - -ELPA_DIR = /home/mohan/1_Software/impi_elpa-16.05.005 -#ELPA_DIR = /home/qianrui/intelcompile/impi_elpa -#ELPA_DIR = /public/udata/xiaohui/ELPA-2016.05.004 -#ELPA_DIR = /opt/elpa/intel_2017_update4 - -CEREAL_DIR = /home/mohan/1_Software/ABACUS_Github/cereal/cereal/ -#CEREAL_DIR = /home/qianrui/intelcompile/cereal/ - -#DeePKS -LIBTORCH_DIR = /home/fortneu49/soft/libtorch -LIBNPY_DIR = /home/fortneu49/soft/libnpy -#\DeePKS - -OBJ_DIR = obj -NP = 14 +FORTRAN = ifort + +CPLUSPLUS = icpc +#CPLUSPLUS = /public/intel2017/bin/icpc + +CPLUSPLUS_MPI = mpiicpc +#CPLUSPLUS_MPI = /public/intel2017/impi/2017.1.132/intel64/bin/mpiicpc + +LAPACK_DIR = $(MKLROOT) +#LAPACK_DIR = /public/intel2017/compilers_and_libraries_2017.1.132/linux/mkl +#LAPACK_DIR = $(MKLROOT) +#LAPACK_DIR = /public/intel2017/mkl + +FFTW_DIR = /opt/abacus_lib/fftw-3.3.8 +#FFTW_DIR = /home/qianrui/intelcompile/impi_fftw +#FFTW_DIR = /public/udata/xiaohui/software/fftw2 +#FFTW_DIR =/opt/fftw/3.3.6-p12/intel/2017.update4 +#FFTW_DIR = /public/fftw-3.3.8 + +BOOST_DIR = /opt/abacus_lib/boost_1_59_0 +#BOOST_DIR = /home/qianrui/intelcompile/impi_boost +#BOOST_DIR = /public/udata/xiaohui/software/boost_1_39_0 +#BOOST_DIR = /opt/boost/1.64.0 + +ELPA_DIR = /home/quxin/environment/elpa-2021.05.002 +#ELPA_DIR = /home/qianrui/intelcompile/impi_elpa +#ELPA_DIR = /public/udata/xiaohui/ELPA-2016.05.004 +#ELPA_DIR = /opt/elpa/intel_2017_update4 + +CEREAL_DIR = /home/quxin/environment/cereal-master +#CEREAL_DIR = /home/qianrui/intelcompile/cereal/ + +#DeePKS +LIBTORCH_DIR = /home/fortneu49/soft/libtorch +LIBNPY_DIR = /home/fortneu49/soft/libnpy +#\DeePKS + +OBJ_DIR = obj +NP = 14 diff --git a/source/input.cpp b/source/input.cpp index 773a49b6078..7a45fcd4c4b 100644 --- a/source/input.cpp +++ b/source/input.cpp @@ -1997,9 +1997,9 @@ bool Input::Read(const std::string &fn) exit(0); } - if(strcmp("genelpa", ks_solver.c_str())!=0) + if(strcmp("genelpa", ks_solver.c_str())!=0 && strcmp(ks_solver.c_str(),"scalapack_gvx")!=0 ) { - std::cout << " WRONG ARGUMENTS OF ks_solver in DFT+U routine, only genelpa is support " << std::endl; + std::cout << " WRONG ARGUMENTS OF ks_solver in DFT+U routine, only genelpa and scalapack_gvx are supportted " << std::endl; exit(0); } From 85564e89af68b5a8388d9015ea60c652dcbe24f9 Mon Sep 17 00:00:00 2001 From: Quxin Date: Mon, 8 Nov 2021 16:13:30 +0800 Subject: [PATCH 2/2] DFTU: support scalapack --- source/Makefile.system | 4 +-- source/Makefile.vars | 78 +++++++++++++++++++++--------------------- 2 files changed, 41 insertions(+), 41 deletions(-) diff --git a/source/Makefile.system b/source/Makefile.system index ba3f6d583f0..446294f6cbb 100644 --- a/source/Makefile.system +++ b/source/Makefile.system @@ -23,8 +23,8 @@ FFTW_LIB = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR} ELPA_INCLUDE_DIR = ${ELPA_DIR}/include ELPA_LIB_DIR = ${ELPA_DIR}/lib # comment out by mohan 2021-02-06 -ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl,-rpath=${ELPA_LIB_DIR} -#ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR} +#ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl,-rpath=${ELPA_LIB_DIR} +ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR} LIBXC_INCLUDE_DIR = ${LIBXC_DIR}/include LIBXC_LIB_DIR = ${LIBXC_DIR}/lib diff --git a/source/Makefile.vars b/source/Makefile.vars index 404b08f71dd..f11c96766e1 100644 --- a/source/Makefile.vars +++ b/source/Makefile.vars @@ -1,39 +1,39 @@ -FORTRAN = ifort - -CPLUSPLUS = icpc -#CPLUSPLUS = /public/intel2017/bin/icpc - -CPLUSPLUS_MPI = mpiicpc -#CPLUSPLUS_MPI = /public/intel2017/impi/2017.1.132/intel64/bin/mpiicpc - -LAPACK_DIR = $(MKLROOT) -#LAPACK_DIR = /public/intel2017/compilers_and_libraries_2017.1.132/linux/mkl -#LAPACK_DIR = $(MKLROOT) -#LAPACK_DIR = /public/intel2017/mkl - -FFTW_DIR = /opt/abacus_lib/fftw-3.3.8 -#FFTW_DIR = /home/qianrui/intelcompile/impi_fftw -#FFTW_DIR = /public/udata/xiaohui/software/fftw2 -#FFTW_DIR =/opt/fftw/3.3.6-p12/intel/2017.update4 -#FFTW_DIR = /public/fftw-3.3.8 - -BOOST_DIR = /opt/abacus_lib/boost_1_59_0 -#BOOST_DIR = /home/qianrui/intelcompile/impi_boost -#BOOST_DIR = /public/udata/xiaohui/software/boost_1_39_0 -#BOOST_DIR = /opt/boost/1.64.0 - -ELPA_DIR = /home/quxin/environment/elpa-2021.05.002 -#ELPA_DIR = /home/qianrui/intelcompile/impi_elpa -#ELPA_DIR = /public/udata/xiaohui/ELPA-2016.05.004 -#ELPA_DIR = /opt/elpa/intel_2017_update4 - -CEREAL_DIR = /home/quxin/environment/cereal-master -#CEREAL_DIR = /home/qianrui/intelcompile/cereal/ - -#DeePKS -LIBTORCH_DIR = /home/fortneu49/soft/libtorch -LIBNPY_DIR = /home/fortneu49/soft/libnpy -#\DeePKS - -OBJ_DIR = obj -NP = 14 +FORTRAN = ifort + +CPLUSPLUS = icpc +#CPLUSPLUS = /public/intel2017/bin/icpc + +CPLUSPLUS_MPI = mpiicpc +#CPLUSPLUS_MPI = /public/intel2017/impi/2017.1.132/intel64/bin/mpiicpc + +LAPACK_DIR = $(MKLROOT) +#LAPACK_DIR = /public/intel2017/compilers_and_libraries_2017.1.132/linux/mkl +#LAPACK_DIR = $(MKLROOT) +#LAPACK_DIR = /public/intel2017/mkl + +FFTW_DIR = /home/mohan/1_Software/impi_fftw-3.3.8 +#FFTW_DIR = /home/qianrui/intelcompile/impi_fftw +#FFTW_DIR = /public/udata/xiaohui/software/fftw2 +#FFTW_DIR =/opt/fftw/3.3.6-p12/intel/2017.update4 +#FFTW_DIR = /public/fftw-3.3.8 + +BOOST_DIR = /home/mohan/1_Software/impi_boost-1.70.0 +#BOOST_DIR = /home/qianrui/intelcompile/impi_boost +#BOOST_DIR = /public/udata/xiaohui/software/boost_1_39_0 +#BOOST_DIR = /opt/boost/1.64.0 + +ELPA_DIR = /home/mohan/1_Software/impi_elpa-16.05.005 +#ELPA_DIR = /home/qianrui/intelcompile/impi_elpa +#ELPA_DIR = /public/udata/xiaohui/ELPA-2016.05.004 +#ELPA_DIR = /opt/elpa/intel_2017_update4 + +CEREAL_DIR = /home/mohan/1_Software/ABACUS_Github/cereal/cereal/ +#CEREAL_DIR = /home/qianrui/intelcompile/cereal/ + +#DeePKS +LIBTORCH_DIR = /home/fortneu49/soft/libtorch +LIBNPY_DIR = /home/fortneu49/soft/libnpy +#\DeePKS + +OBJ_DIR = obj +NP = 14