如何在Cray XC30上编译abinit？

I am trying to compile the abinit code (http://www.abinit.org/) on a Cray XC30 machine (http://www.archer.ac.uk). Does anyone have a step-by-step procedure for doing this?

我正在尝试在Cray XC30机器上编译abinit代码(http://www.abinit.org/)(http://www.archer.ac.uk)。有没有人有这样做的分步过程?

1 个解决方案

#1

This is pretty straightforward. Instructions can be found at:

这非常简单。说明可在以下网址找到:

http://www.archer.ac.uk/documentation/software/abinit/compiling_7_phase2.php

and can be summarised as:

并可归纳为:

Switch to the Intel programming environment (GCC works too but produces slower code)

切换到英特尔编程环境(GCC也可以工作,但代码生成速度较慢)
```
module swap PrgEnv-cray PrgEnv-intel
```
Load the FFTW and NetCDF modules

加载FFTW和NetCDF模块
```
module load fftw
module load cray-netcdf
```

Write a custom configuration file for autotools

为autotools编写自定义配置文件

prefix="/path/to/your/install/directory"

enable_mpi=yes
enable_mpi_io="yes"
enable_gw_dpc="yes"

enable_64bit_flags="yes"
enable_optim="aggressive"

CC=cc
CXX=CC

FC=ftn
FCFLAGS_EXTRA=""

with_linalg_flavor="mkl"
with_linalg_incs="-I$MKLROOT/include/intel64/lp64"
with_linalg_libs="-L$MKLROOT/lib/intel64 -lmkl_lapack95_lp64 -lmkl_blas95_lp64 -lpthread -lm"

with_fft_flavor=fftw3
with_fft_incs="-I$FFTW_INC"
with_fft_libs="-L$FFTW_DIR -lfftw3 -lfftw3f"

with_trio_flavor="netcdf"

configure, make, make install

configure,make,make install

#1