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mika

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应助: 6 (幼儿园)
金币: 992.4
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帖子: 400
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虫号: 836617
注册: 2009-08-29
性别: MM
专业: 凝聚态物性 II ：电子结构

[求助] 关于berkeleygw的安装与用法

我在安装berkeleygw软件的时候遇到下面问题，请大家多多帮忙（同时还贴出了arch.mk文件）：

[hitqx@spinics BerkeleyGW-1.0.4]$ make -j all-j
make common && make spglib && make all
make[1]: Entering directory `/home/hitqx/BerkeleyGW-1.0.4'
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/global.f90 > Common/global.p.f
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/global.p.f -o Common/global.o -module Common/
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/bessel.f90 > Common/bessel.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/blas.f90 > Common/blas.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/scalapack.f90 > Common/scalapack.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/lapack.f90 > Common/lapack.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/essl.f90 > Common/essl.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/mtxel_m.f90 > Common/mtxel_m.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/mtxel_v.f90 > Common/mtxel_v.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/random.f90 > Common/random.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/fft_parallel.f90 > Common/fft_parallel.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/fftw.f90 > Common/fftw.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/fixwings.f90 > Common/fixwings.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/checkconsistency.f90 > Common/checkconsistency.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/checkgriduniformity.f90 > Common/checkgriduniformity.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/eqpcor.f90 > Common/eqpcor.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/createpools.f90 > Common/createpools.p.f
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/lapack.p.f -o Common/lapack.o -module Common/
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/read_cube.f90 > Common/read_cube.p.f
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/mtxel_m.p.f -o Common/mtxel_m.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/mtxel_v.p.f -o Common/mtxel_v.o -module Common/
/usr/bin/cpp -ansi -P -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/sort.F90 > Common/sort.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/check_inversion.f90 > Common/check_inversion.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/svninfo.f90 > Common/svninfo.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/splines.f90 > Common/splines.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/groupk.f90 > Common/groupk.p.f
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/bessel.p.f -o Common/bessel.o -module Common/
mpicxx -I./Common -DINTEL -DPARA -DDEBUG -DVERBOSE -c -O3 Common/wfn_utils.cpp -o Common/wfn_utils.o
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/blas.p.f -o Common/blas.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/svninfo.p.f -o Common/svninfo.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/fftw.p.f -o Common/fftw.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/essl.p.f -o Common/essl.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/eqpcor.p.f -o Common/eqpcor.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/check_inversion.p.f -o Common/check_inversion.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/scalapack.p.f -o Common/scalapack.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/checkconsistency.p.f -o Common/checkconsistency.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/checkgriduniformity.p.f -o Common/checkgriduniformity.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/random.p.f -o Common/random.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/fft_parallel.p.f -o Common/fft_parallel.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/fixwings.p.f -o Common/fixwings.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/createpools.p.f -o Common/createpools.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/sort.p.f -o Common/sort.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/splines.p.f -o Common/splines.o -module Common/
ifortmpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/read_cube.p.f -o Common/read_cube.o -module Common/
: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/groupk.p.f -o Common/groupk.o -module Common/
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: commaniifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
fort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
d line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/misc.f90 > Common/misc.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/norm.f90 > Common/norm.p.f
/usr/bin/cpp -ansi -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/write_program_header.f90 > Common/write_program_header.p.f
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/norm.p.f -o Common/norm.o -module Common/
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/write_program_header.p.f -o Common/write_program_header.o -module Common/
ifort: commaiifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
nd line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command linifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
fort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/misc.p.f -o Common/misc.o -module Common/
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
e remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
Common/fftw.f90(24): error #5102: Cannot open include file 'fftw_f77.i'
include 'fftw_f77.i'
----------^
/usr/bin/cpp -ansi -P -I./Common -DINTEL -DMPI -DUSESCALAPACK -DDEBUG -DVERBOSE Common/inversion.F90 > Common/inversion.p.f
Common/fftw.f90(282): error #6404: This name does not have a type, and must have an explicit type. [FFTW_BACKWARD]
call fftwnd_f77_create_plan(plus_plan,3,Nfft,FFTW_BACKWARD, &
---------------------------------------------------^
Common/fftw.f90(283): error #6404: This name does not have a type, and must have an explicit type. [FFTW_MEASURE]
FFTW_MEASURE+FFTW_IN_PLACE+FFTW_USE_WISDOM)
--------^
Common/fftw.f90(283): error #6404: This name does not have a type, and must have an explicit type. [FFTW_IN_PLACE]
FFTW_MEASURE+FFTW_IN_PLACE+FFTW_USE_WISDOM)
---------------------^
Common/fftw.f90(283): error #6404: This name does not have a type, and must have an explicit type. [FFTW_USE_WISDOM]
FFTW_MEASURE+FFTW_IN_PLACE+FFTW_USE_WISDOM)
-----------------------------------^
Common/fftw.f90(283): warning #6075: The data type of the actual argument does not match the definition.
FFTW_MEASURE+FFTW_IN_PLACE+FFTW_USE_WISDOM)
----------------------------------^
Common/fftw.f90(284): error #6404: This name does not have a type, and must have an explicit type. [FFTW_FORWARD]
call fftwnd_f77_create_plan(minus_plan,3,Nfft,FFTW_FORWARD, &
----------------------------------------------------^
Common/fftw.f90(285): warning #6075: The data type of the actual argument does not match the definition.
FFTW_MEASURE+FFTW_IN_PLACE+FFTW_USE_WISDOM)
----------------------------------^
compilation aborted for Common/fftw.p.f (code 1)
make[1]: *** [Common/fftw_m.mod] Error 1
make[1]: *** Waiting for unfinished jobs....
mpif90 -free -I ./Common -I /opt/libs/fftw322/include -c -O3 -xT Common/inversion.p.f -o Common/inversion.o -module Common/
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10279: option '-xT' is deprecated and will be removed in a future release. See '-help deprecated'
make[1]: Leaving directory `/home/hitqx/BerkeleyGW-1.0.4'
make: *** [all-j] Error 2
[hitqx@spinics BerkeleyGW-1.0.4]$

arch.mk文件如下：
# arch.mk for BerkeleyGW codes
#
# suitable for Lonestar at TACC
#
# D. Prendergast
# May, 2007, UCB

# Precompiler options
#
COMPFLAG = -DINTEL
PARAFLAG = -DMPI
MATHFLAG = -DUSESCALAPACK
DEBUGFLAG = -DDEBUG -DVERBOSE

FCPP = /usr/bin/cpp -ansi
F90free = mpif90 -free
LINK = mpif90
FOPTS = -O3 -xT
FNOOPTS = -O2 -xT
MOD_OPT = -module
INCFLAG = -I

C_PARAFLAG = -DPARA
CC_COMP = mpicxx
C_COMP = mpicc
C_LINK = mpicxx
C_OPTS = -O3

REMOVE = /bin/rm -f

# Math Libraries
#
FFTWPATH = /opt/libs/fftw322
FFTWLIB = /opt/libs/fftw322/lib/libfftw3.a
FFTWINCLUDE = /opt/libs/fftw322/include
MKLPATH = /opt/intel/composer_xe_2011_sp1.10.319/mkl/lib/intel64
LAPACKLIB = -Wl,--start-group /opt/intel/composer_xe_2011_sp1.10.319/mkl/lib/intel64/libmkl_intel_lp64.a /opt/intel/composer_xe_2011_sp1.10.319/mkl/lib/intel64/libmkl_sequenti
al.a /opt/intel/composer_xe_2011_sp1.10.319/mkl/lib/intel64/libmkl_core.a /opt/intel/composer_xe_2011_sp1.10.319/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lpth
read
SCALAPACKLIB = /opt/intel/composer_xe_2011_sp1.10.319/mkl/lib/intel64/libmkl_scalapack_lp64.a

TESTSCRIPT = qsub lonestar.scr

在论坛中看到讨论GW方法的很少，用berkeleygw的帖子基本上没有，我是新手，所以发个帖子请用过该软件的人来一起讨论一下计算过程，如果有例子更好了，非常感谢.........

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1楼 2013-02-26 17:26:50

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ljzhou86

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引用回帖:

4楼: Originally posted by mika at 2013-02-26 21:23:23
提示说Cannot open include file 'fftw_f77.i'，我在common文件夹里面根本就找不到fftw_f77.i，不知道是怎么回事，然后我下了BGW1.0.3来试试，同样的错误，而且奇怪的是1.0.3软件包大小有近200MB，而1.0.4只有近20 ...

1.0.3软件包主要多了一个文件~/examples/DFT/silicon/PREBUILT/WFNs.tar.bzip2这个文件比较大

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7楼2013-02-26 22:08:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 9 个回答

ljzhou86

金虫 (正式写手)

应助: 3 (幼儿园)
金币: 1000.9
散金: 491
红花: 9
帖子: 597
在线: 640.7小时
虫号: 996220
注册: 2010-04-14
性别: GG
专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感谢参与，应助指数 +1
fzx2008: 金币+2, 谢谢回帖！ 2013-02-26 20:31:36
mika: 金币+10, ★★★★★最佳答案 2013-02-26 23:55:43
mika: 金币+40 2013-03-05 15:28:40

可以参考我的博文：
http://bbs.sciencenet.cn/home.php?mod=space&uid=100989&do=blog&id=623569

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2楼2013-02-26 20:29:09

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