oneAPI编译VASP 中 icx icpx和ifx设置适用于icc和ifort Command not found

DFT计算杂谈

于 2025-03-21 19:32:40 发布

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文章标签： oneapi

本文链接：https://blog.csdn.net/icehoqion/article/details/146427624

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在安装VASP或其他第一性原理计算软件时默认使用Intel编译器作为基本安装环境之一，如今主要安装包为Intel oneapi，下载地址为https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#gs.0rsz28

最新版的安装包将不再支持旧版命令，比如笔者在以前帖子中已经提到过的icc，icpc的问题

oneAPI2024编译VASP报错icc Command not found

后续也更新过ifort Command not found的问题

安装Intel-oneapi后 ifort : command not found，附2023版链接

近期VASP更新出6.5版本，在6.5.0的安装包中，makefile.include已更新出适用于新版oneapi的版本makefile.include.oneapi，同时还包括openmpi版本的makefile.include.oneapi_omp

在此makefile.include中，调整了对于ifx和icx icpx的设置

分别为

FC          = mpiifort -fc=ifxFCL         = mpiifort -fc=ifx

和

# For what used to be vasp.5.libCPP_LIB     = $(CPP)FC_LIB      = $(FC)CC_LIB      = icxCFLAGS_LIB  = -OFFLAGS_LIB  = -O1FREE_LIB    = $(FREE)OBJECTS_LIB = linpack_double.o# For the parser libraryCXX_PARS    = icpxLLIBS       = -lstdc++

可根据实际安装环境来适应性调整以此来编译不同版本的vasp

附makefile.include.oneapi

https://www.vasp.at/wiki/index.php/Makefile.include.oneapi

# Default precompiler optionsCPP_OPTIONS = -DHOST=\"LinuxIFC\" \              -DMPI -DMPI_BLOCK=8000 -Duse_collective \              -DscaLAPACK \              -DCACHE_SIZE=4000 \              -Davoidalloc \              -Dvasp6 \              -Dtbdyn \              -Dfock_dblbufCPP         = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)FC          = mpiifort -fc=ifxFCL         = mpiifort -fc=ifxFREE        = -free -names lowercaseFFLAGS      = -assume byterecl -wOFLAG       = -O2OFLAG_IN    = $(OFLAG)DEBUG       = -O0# For what used to be vasp.5.libCPP_LIB     = $(CPP)FC_LIB      = $(FC)CC_LIB      = icxCFLAGS_LIB  = -OFFLAGS_LIB  = -O1FREE_LIB    = $(FREE)OBJECTS_LIB = linpack_double.o# For the parser libraryCXX_PARS    = icpxLLIBS       = -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 ...### When compiling on the target machine itself, change this to the# relevant target when cross-compiling for another architectureVASP_TARGET_CPU ?= -xHOSTFFLAGS     += $(VASP_TARGET_CPU)# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)FCL        += -qmkl=sequentialMKLROOT    ?= /path/to/your/mkl/installationLLIBS      += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64INCS        =-I$(MKLROOT)/include/fftw# HDF5-support (optional but strongly recommended, and mandatory for some features)#CPP_OPTIONS+= -DVASP_HDF5#HDF5_ROOT  ?= /path/to/your/hdf5/installation#LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran#INCS       += -I$(HDF5_ROOT)/include# For the VASP-2-Wannier90 interface (optional)#CPP_OPTIONS    += -DVASP2WANNIER90#WANNIER90_ROOT ?= /path/to/your/wannier90/installation#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier# For machine learning library vaspml (experimental)#CPP_OPTIONS += -Dlibvaspml#CPP_OPTIONS += -DVASPML_USE_CBLAS#CPP_OPTIONS += -DVASPML_USE_MKL#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3#CXX_ML      = mpiicpc -cxx=icpx#CXXFLAGS_ML = -O3 -std=c++17 -Wall#INCLUDE_ML  =