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mika金蟲 (正式寫手)
納米寶貝
|
[求助]
關(guān)于berkeleygw的安裝與用法
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我在安裝berkeleygw軟件的時(shí)候遇到下面問(wèn)題，請(qǐng)大家多多幫忙（同時(shí)還貼出了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 在論壇中看到討論GW方法的很少，用berkeleygw的帖子基本上沒(méi)有，我是新手，所以發(fā)個(gè)帖子請(qǐng)用過(guò)該軟件的人來(lái)一起討論一下計(jì)算過(guò)程，如果有例子更好了，非常感謝......... |
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ljzhou86
金蟲 (正式寫手)
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感謝參與，應(yīng)助指數(shù) +1
fzx2008: 金幣+2, 謝謝回帖！ 2013-02-26 20:31:36
mika: 金幣+10, ★★★★★最佳答案 2013-02-26 23:55:43
mika: 金幣+40 2013-03-05 15:28:40
感謝參與，應(yīng)助指數(shù) +1
fzx2008: 金幣+2, 謝謝回帖！ 2013-02-26 20:31:36
mika: 金幣+10, ★★★★★最佳答案 2013-02-26 23:55:43
mika: 金幣+40 2013-03-05 15:28:40
|
可以參考我的博文： http://bbs.sciencenet.cn/home.php?mod=space&uid=100989&do=blog&id=623569 |
2樓2013-02-26 20:29:09
mika
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3樓2013-02-26 21:20:57
mika
金蟲 (正式寫手)
納米寶貝
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4樓2013-02-26 21:23:23
ljzhou86
金蟲 (正式寫手)
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|
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 這幾行你要都確定能夠這些路徑與文件的存在。 提示說(shuō)Cannot open include file 'fftw_f77.i'，是你沒(méi)有安裝fftw嗎？ |
5樓2013-02-26 21:43:29
ljzhou86
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6樓2013-02-26 21:46:02
ljzhou86
金蟲 (正式寫手)
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handsome_yj
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pangrui1985
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[考研] 303求調(diào)劑 +5 | 睿08 2026-03-17 | 7/350 |
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[考研] 299求調(diào)劑 +6 | △小透明* 2026-03-17 | 6/300 |
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[考研] 297求調(diào)劑 +9 | 戲精丹丹丹 2026-03-17 | 9/450 |
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[考研] 一志愿武理材料305分求調(diào)劑 +6 | 想上岸的鯉魚 2026-03-18 | 7/350 |
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[考研] 330求調(diào)劑 +4 | 小材化本科 2026-03-18 | 4/200 |
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[考研] 一志愿武漢理工材料工程專碩調(diào)劑 +9 | Doleres 2026-03-19 | 9/450 |
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[考研] A區(qū)線材料學(xué)調(diào)劑 +5 | 周周無(wú)極 2026-03-20 | 5/250 |
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[考研] 材料學(xué)碩297已過(guò)四六級(jí)求調(diào)劑推薦 +11 | adaie 2026-03-19 | 11/550 |
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[考研] 085601材料工程專碩求調(diào)劑 +10 | 慕寒mio 2026-03-16 | 10/500 |
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[考研] 311求調(diào)劑 +11 | 冬十三 2026-03-15 | 12/600 |
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[考研] 334求調(diào)劑 +3 | 志存高遠(yuǎn)意在機(jī)?/a> 2026-03-16 | 3/150 |
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[考研] 293求調(diào)劑 +11 | zjl的號(hào) 2026-03-16 | 16/800 |
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[考研] 290求調(diào)劑 +3 | p asserby. 2026-03-15 | 4/200 |
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[考研] 一志愿蘇州大學(xué)材料工程（085601）專碩有科研經(jīng)歷三項(xiàng)國(guó)獎(jiǎng)兩個(gè)實(shí)用型專利一項(xiàng)省級(jí)立項(xiàng) +6 | 大火山小火山 2026-03-16 | 8/400 |
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[考研] 一志愿南京大學(xué)，080500材料科學(xué)與工程，調(diào)劑 +4 | Jy? 2026-03-16 | 4/200 |
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[考研]
 11408 一志愿西電，277分求調(diào)劑
+3
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zhouzhen654 2026-03-16 | 3/150 |
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[考研] [導(dǎo)師推薦]西南科技大學(xué)國(guó)防/材料導(dǎo)師推薦 +3 | 尖角小荷 2026-03-16 | 6/300 |
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[考研] 304求調(diào)劑 +3 | 曼殊2266 2026-03-14 | 3/150 |
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[考研] 26考研一志愿中國(guó)石油大學(xué)(華東)305分求調(diào)劑 +3 | 嘉年新程 2026-03-15 | 3/150 |
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