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vasp 6.4.3 运行出错 LAPACK: Routine ZPOTRF failed! kpoint: 1 spin: 1
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今天编译了vasp6.4.3, epyc 9654 cpu，ubuntu 24.04 server系统。 编译好后，一运行就出现这个错误： Orbital orthonormalization failed in the inversion of matrix | | LAPACK: Routine ZPOTRF failed! kpoint: 1 spin: 1 不知道是否有人遇到这个问题，怎么解决的？不吝赐教，非常感谢 信息：结构没有任何问题，用vasp 5.4 运行一切正常，vasp6.4.3就不行 |
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我是用spack安装的aocc和aocl，vasp的makefile.include 里面是直接连接到了spack安装的。makefile.include如下： # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf CPP = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS) FC = mpif90 FCL = mpif90 FREE = -ffree-form -ffree-line-length-none FFLAGS = -w -fno-fortran-main -Mbackslash OFLAG = -O2 OFLAG_IN = $(OFLAG) DEBUG = -O0 OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o OBJECTS_O2 += fft3dlib.o # For what used to be vasp.5.lib CPP_LIB = $(CPP) FC_LIB = $(FC) CC_LIB = clang CFLAGS_LIB = -O FFLAGS_LIB = -O1 FREE_LIB = $(FREE) OBJECTS_LIB = linpack_double.o # For the parser library CXX_PARS = clang++ LLIBS = -lstdc++ ## ## Customize as of this point! Of course you may change the preceding ## part of this file as well if you like, but it should rarely be ## necessary ... # relevant target when cross-compiling for another architecture VASP_TARGET_CPU ?= -march=native FFLAGS += $(VASP_TARGET_CPU) # BLAS (mandatory) AMDBLIS_ROOT ?= /public/spack/opt/spack/linux-zen4/amdblis-5.0-hi5do7p2j5yk3xxo5eaff76d57ozinlr BLAS = -L${AMDBLIS_ROOT}/lib -lblis # LAPACK (mandatory) AMDLIBFLAME_ROOT ?= /public/spack/opt/spack/linux-zen4/amdlibflame-5.0-72mkvewha6igrfhobf7uceemuy3xu4dp LAPACK = -L${AMDLIBFLAME_ROOT}/lib -lflame # scaLAPACK (mandatory) AMDSCALAPACK_ROOT ?= /public/spack/opt/spack/linux-zen4/amdscalapack-5.0-2ok2w3vt4dpnmouvy5ezfksheypcxg3b SCALAPACK = -L${AMDSCALAPACK_ROOT}/lib -lscalapack LLIBS += $(SCALAPACK) $(LAPACK) $(BLAS) # FFTW (mandatory) AMDFFTW_ROOT ?= /public/spack/opt/spack/linux-zen4/amdfftw-5.0-fuzt5flfdtrmytkknf6dgpcomzpnbpiq LLIBS += -L$(AMDFFTW_ROOT)/lib -lfftw3 INCS += -I$(AMDFFTW_ROOT)/include # HDF5-support (optional but strongly recommended) #CPP_OPTIONS+= -DVASP_HDF5 #HDF5_ROOT ?= /path/to/your/hdf5/installation #LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran #INCS += -I$(HDF5_ROOT)/include # For the VASP-2-Wannier90 interface (optional) CPP_OPTIONS += -DVASP2WANNIER90 WANNIER90_ROOT ?= /public/spack/opt/spack/linux-zen4/wannier90-3.1.0-qvmhejtugcrv7cz4xenk2y235lld2hrw LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier |
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小木虫于(金币+1): 谢谢参与
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