Intel MPI编译BerkeleyGW

1 year ago

source link: https://cndaqiang.github.io/2022/10/21/intel-BerkeleyGW/
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编译BerkeleyGW

下载源代码

BerkeleyGW

[HUAIROU cndaqiang@login01 ifort-impi2020]$tar xzvf BerkeleyGW-3.0.1.tar.gz
[HUAIROU cndaqiang@login01 ifort-impi2020]$cd BerkeleyGW-3.0.1

以怀柔服务器为例

module unload openmpi3/3.1.4
module load parallel_studio/2020.2.254
module load intelmpi/2020.2.254
module load gnu8/8.3.0

配置编译参数

flavor.mk

[HUAIROU cndaqiang@login01 BerkeleyGW-3.0.1]$cp flavor_cplx.mk flavor.mk

arch.mk

[HUAIROU cndaqiang@login01 BerkeleyGW-3.0.1]$cp config/edison.nersc.gov_intel.mk arch.mk

修改vi arch.mk

因为我没装HDF5,注释掉HDF5相关的内容

MATHFLAG  = -DUSESCALAPACK -DUNPACKED -DUSEFFTW3
# -DHDF5
#HDF5_LDIR    =  $(HDF5_DIR)/lib
#HDF5LIB      =  $(HDF5_LDIR)/libhdf5hl_fortran.a \
#                $(HDF5_LDIR)/libhdf5_hl.a \
#                $(HDF5_LDIR)/libhdf5_fortran.a \
#                $(HDF5_LDIR)/libhdf5.a -lz -ldl
#HDF5INCLUDE  = $(HDF5_DIR)/include

使用intel家编译器mpiicc mpiicpc mpiifort

FCPP    = /usr/bin/cpp -ansi
F90free = mpiifort -free -qopenmp
LINK    = mpiifort -qopenmp
FOPTS   = -O3  -g
FNOOPTS = $(FOPTS)
MOD_OPT = -module
INCFLAG = -I

C_PARAFLAG  = -DPARA -DMPICH_IGNORE_CXX_SEEK
CC_COMP = mpiicpc
C_COMP  = mpiicc
C_LINK  = mpiicc
C_OPTS  = -O3  -qopenmp
C_DEBUGFLAG =

最终我的arch.mk

编译epsilon

[HUAIROU cndaqiang@login01 BerkeleyGW-3.0.1]$make epsilon -j40

[HUAIROU cndaqiang@login01 BerkeleyGW-3.0.1]$make all-flavors -j 40

预处理不合适

去掉FCPP = /usr/bin/cpp -ansi -C中的-C参数, 更多解决办法见Fortran预处理引入/usr/include/stdc-predef.h报错Unclassifiable statement

<命令行>(1): warning #5117: Bad # preprocessor line
# 1 "/usr/include/stdc-predef.h" 1 3 4
-----------------------------------^
/usr/include/stdc-predef.h(1): error #5082: Syntax error, found '/' when expecting one of: <LABEL> <END-OF-STATEMENT> ; <IDENTIFIER> TYPE MODULE ELEMENTAL IMPURE NON_RECURSIVE ...
/* Copyright (C) 1991-2012 Free Software Foundation, Inc.
^

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