编译BerkeleyGW
下载源代码
[HUAIROU cndaqiang@login01 ifort-impi2020]$tar xzvf BerkeleyGW-3.0.1.tar.gz
[HUAIROU cndaqiang@login01 ifort-impi2020]$cd BerkeleyGW-3.0.1
编译环境
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 = $(FOPTS)
MOD_OPT = -module
INCFLAG = -I
C_PARAFLAG = -DPARA -DMPICH_IGNORE_CXX_SEEK
CC_COMP = mpiicpc
C_COMP = mpiicc
C_LINK = mpiicc
C_OPTS = -O3 -qopenmp
C_DEBUGFLAG =
最终我的arch.mk
编译
编译epsilon
[HUAIROU cndaqiang@login01 BerkeleyGW-3.0.1]$make epsilon -j40
编译所有
[HUAIROU cndaqiang@login01 BerkeleyGW-3.0.1]$make all-flavors -j 40
报错
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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