# Intel CPU 需要修改以下Flag,注意修改-mkl为-qmklOFLAG=-O2 -xHOSTVASP_TARGET_CPU=-xHOSTFCL+=-qmkl=sequential -xHOSTMKLROOT=~/intel/oneapi/mkl/2022.0.2INCS=-I$(MKLROOT)/include/fftw -I~/intel/oneapi/mpi/2021.5.1/include # AMD CPU 则需要修改以下Flag,注意修改-mkl为-qmklOFLAG=-...
一、安装intel oneapi +编译(略,安装根据官网走,全装上最保险;编译直接copy需要的makefile编译即可,注意VASP_TARGET_CPU不可设置-xHOST,可改为VASP_TARGET_CPU ?= -axCORE-AVX512。环境变量单独设置,用AMD全家桶就不要用intel oneapi。) 二、安装AOCC 下载:https://www.amd.com/zh-cn/developer/aocc.html ...
编译:网上教程很多,这里不赘述了。需要注意的是,按照AMD官方给出的编译器建议(https://www.amd.com/content/dam/amd/en/documents/developer/compiler-options-quick-ref-guide-amd-epyc-9xx4-series-processors.pdf),在编译vasp时,不可以使用VASP_TARGET_CPU ?= -xHOST,要做如下修改:VASP_TARGET_CPU ?= -axC...
# When compiling on the target machine itself, change this to the # relevant target when cross-compiling for another architecture VASP_TARGET_CPU ?= -march=native FFLAGS += $(VASP_TARGET_CPU) # For gcc-10 and higher (comment out for older versions) FFLAGS += -fallow-argument-mismatch # ...
VASP_TARGET_CPU ?= -tp px #qd path QD ?= /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comp...
VASP_TARGET_CPU ?= -xHOST 复制代码 修改为 # When compiling on the target machine itself, change...
Select target processor; -tp=arch-32 == -tp=arch -m32; -tp=arch-64 == -tp=arch -m64 px...
checking target system type... x86_64-unknown-linux-gnu checking for gcc... icc checking whether the C compiler works... no configure: error: in `/home/wmy/vasp/openmpi-1.6.5': configure: error: C compiler cannot create executables See `config.log' for more details souledge 5楼: Origi...
还有一个bug是对于某些CPU编译会出错,此时要用命令make TARGET=NEHALEM,而且必须联网,编译过程中会下载文件。完成这些工作之后就 14、能进行最后一步VASP主程序编译了。三、VASP主程序编译个人觉得最难的一步莫过于编辑makefile文件,第一次看的时候就像看天书一样,虽然作者给了很多注释,但依然搞不清什么地方该注释,...
编译goto2如下：解压后在目录下：make BINARY=64 FC=ifort CC=icc TARGET=CORE2 编译goto如下：修改Makefile.rule:C_COMPILER = INTEL F_COMPILER = INTEL BINARY64 = 1 然后./ quickbuild.64bit 4、vasp编译过程：（红色为修改部分）Install VASP lib 修改如下：.SUFFIXES: .inc .f .F #--- # Makefile...