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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » ［求助］编译ＶＡＳＰ出错
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huangyc

木虫 (正式写手)

[交流] ［求助］编译ＶＡＳＰ出错

出错信息为：
fortcom: Error: fft3dlib.f90, line 1625: Sharing of a DO termination statement by more than one DO statement is an obsolescent feature in Fortran 95.  Use an END DO or CONTINUE statement for each DO statement.   [20]
   20       CONTINUE
---^
fortcom: Error: fft3dlib.f90, line 1702: The computed GOTO statement is an obsolescent feature in Fortran 95.
      GOTO (10,50,90,130,170,210,250),IGO
------^
fortcom: Error: fft3dlib.f90, line 2623: The computed GOTO statement is an obsolescent feature in Fortran 95.
      GOTO (10,50,90,130,170,210,250),IGO
------^
fortcom: Error: fft3dlib.f90, line 3529: The computed GOTO statement is an obsolescent feature in Fortran 95.
      GOTO (10,50,90,130,170,210,250),IGO
------^
fortcom: Error: fft3dlib.f90, line 4062: The computed GOTO statement is an obsolescent feature in Fortran 95.
      GOTO (1010,1050,1090,1130,1170,1210,1250),IGO
------^
compilation aborted for fft3dlib.f90 (code 1)
make: *** [fft3dlib.o] Error 1
用的是ifort编译器，谢谢

[ Last edited by wuchenwf on 2009-6-22 at 21:39 ]
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1楼2009-01-05 09:40:36
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ecitpxq

木虫 (小有名气)
★ ★
fegg7502(金币+2,VIP+0):thanks,haha，
将makefile文件中

fft3dlib.o : fft3dlib.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -tpp7 -xW -unroll0 -e95 -vec_report3 -c $*$(SUFFIX)

的-e95删掉，试试。
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2楼2009-01-05 09:59:08
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y1ding

铁杆木虫 (著名写手)
★ ★ ★ ★ ★
fegg7502(金币+5,VIP+0):thanks,haha，
使用vasp.4.6的makefile.linux_ifc_P4串平行編譯時，若遇到以下兩問題的解決方式：

問題1：
?腣ASP-FTP下載vasp.4.6原始碼時，FTP上會看到有分壓縮和未壓縮2種版本
修改比較makefile.linux_ifc_P4會發現同樣版本但makefile內容卻有差！
在第88行，其差�?如下~
壓縮版本：FFLAGS =  -FR -lowercase -assume byterecl
未壓縮版本：FFLAGS =  -FR -lowercase
使用壓縮版本進行編譯，若遇到以下問題：
mpif90 -FR -lowercase -assume byterecl-FR -O0   -c main.f90
ifort: Command line error: Unrecognized keyword 'byterecl_FR' for option '-assume'
make: *** [main.o] Error 1

解決方式1：
在第285行，會發現在主程式的物件檔編寫中少了一個空格，造成error產生
$(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c main$(SUFFIX)
改成
$(FC) $(FFLAGS) $(DEBUG)  $(INCS) -c main$(SUFFIX)

解決方式2：(不建議)
只要將變數"-assume byterecl"去掉，改成FFLAGS =  -FR -lowercase即可！



問題2：
串平行編譯時，若遇到FFTW的fft3dlib.F出現以下問題：
fortcom: Error: fft3dlib.f90, line 1627: Sharing of a DO termination statement by more than one DO statement is an obsolescent feature in Fortran 95.  Use an END DO or CONTINUE statement for each DO statement.   [20]
   20       CONTINUE
---^
fortcom: Error: fft3dlib.f90, line 1704: The computed GOTO statement is an obsolescent feature in Fortran 95.
      GOTO (10,50,90,130,170,210,250),IGO
------^
fortcom: Error: fft3dlib.f90, line 2625: The computed GOTO statement is an obsolescent feature in Fortran 95.
      GOTO (10,50,90,130,170,210,250),IGO
------^
fortcom: Error: fft3dlib.f90, line 3531: The computed GOTO statement is an obsolescent feature in Fortran 95.
      GOTO (10,50,90,130,170,210,250),IGO
------^
fortcom: Error: fft3dlib.f90, line 4064: The computed GOTO statement is an obsolescent feature in Fortran 95.
      GOTO (1010,1050,1090,1130,1170,1210,1250),IGO
------^
compilation aborted for fft3dlib.f90 (code 1)
make: *** [fft3dlib.o] Error 1
主因為fft3dlib.F主要撰寫語法為F77，但IFC是以F95語法去讀取，所以多少會出現警告�?息！
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3楼2009-01-05 09:59:58
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y1ding

铁杆木虫 (著名写手)
★ ★
fegg7502(金币+2,VIP+0):thanks,haha，
解決方式：
將第343行
$(FC) -FR -lowercase -O1 -tpp7 -xW -prefetch- -unroll0 -e95 -vec_report3 -c $*$(SUFFIX)
去掉"-e95"變數改成
$(FC) -FR -lowercase -O1 -tpp7 -xW -prefetch- -unroll0 -vec_report3 -c $*$(SUFFIX)
因為"-e95"變數會把F95編譯F77程式碼產生的警告(warning)改成錯誤(error)型式輸出，造成編譯?娖韧Ｖ篃o法忽略跳過！
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4楼2009-01-05 10:00:37
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huangyc

木虫 (正式写手)
非常感谢ecitpxq和y1ding，我再试试，有问题再请教
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5楼2009-01-05 10:33:13
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huangyc

木虫 (正式写手)
又出现了新的问题
: undefined reference to `dsyrk_'
../vasp.4.lib/lapack_double.o(.text+0x39c9e): In function `dpotrf_':
: undefined reference to `dgemm_'
../vasp.4.lib/lapack_double.o(.text+0x39ddf): In function `dpotrf_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x39f9c): In function `dpotrf_':
: undefined reference to `dsyrk_'
../vasp.4.lib/lapack_double.o(.text+0x3a1a9): In function `dpotrf_':
: undefined reference to `dgemm_'
../vasp.4.lib/lapack_double.o(.text+0x3a2e8): In function `dpotrf_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x3a88a): In function `dsygst_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x3aa0f): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x3aba2): In function `dsygst_':
: undefined reference to `dsyr2k_'
../vasp.4.lib/lapack_double.o(.text+0x3ad27): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x3ae84): In function `dsygst_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x3b19c): In function `dsygst_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x3b321): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x3b4b3): In function `dsygst_':
: undefined reference to `dsyr2k_'
../vasp.4.lib/lapack_double.o(.text+0x3b638): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x3b795): In function `dsygst_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x3b951): In function `dsygst_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x3ba99): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x3bba3): In function `dsygst_':
: undefined reference to `dsyr2k_'
../vasp.4.lib/lapack_double.o(.text+0x3bceb): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x3be13): In function `dsygst_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x3c0a6): In function `dsygst_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x3c1f0): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x3c300): In function `dsygst_':
: undefined reference to `dsyr2k_'
../vasp.4.lib/lapack_double.o(.text+0x3c44a): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x3c573): In function `dsygst_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x3cf25): In function `dsyev_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3d25c): In function `dtrti2_':
: undefined reference to `dtrmv_'
../vasp.4.lib/lapack_double.o(.text+0x3d2b4): In function `dtrti2_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3d4c7): In function `dtrti2_':
: undefined reference to `dtrmv_'
../vasp.4.lib/lapack_double.o(.text+0x3d53b): In function `dtrti2_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3deab): In function `dggbal_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x3df62): In function `dggbal_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x3e034): In function `dggbal_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x3e0bf): In function `dggbal_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x3e55c): In function `dggbal_':
: undefined reference to `ddot_'
../vasp.4.lib/lapack_double.o(.text+0x3e5cf): In function `dggbal_':
: undefined reference to `ddot_'
../vasp.4.lib/lapack_double.o(.text+0x3e791): In function `dggbal_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3e7cf): In function `dggbal_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3e84f): In function `dggbal_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x3e8c9): In function `dggbal_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x3ed47): In function `dggbal_':
: undefined reference to `ddot_'
../vasp.4.lib/lapack_double.o(.text+0x3edb1): In function `dggbal_':
: undefined reference to `ddot_'
../vasp.4.lib/lapack_double.o(.text+0x3efa1): In function `dggbal_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x3f032): In function `dggbal_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x3f1a3): In function `dggbal_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x3f26e): In function `dggbal_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x3f4aa): In function `dggbal_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x3f540): In function `dggbal_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x3f7ed): In function `dggbal_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3f86b): In function `dggbal_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3f905): In function `dggbal_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3f95e): In function `dggbal_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x409b9): In function `dgghrd_':
: undefined reference to `drot_'
../vasp.4.lib/lapack_double.o(.text+0x40aa1): In function `dgghrd_':
: undefined reference to `drot_'
../vasp.4.lib/lapack_double.o(.text+0x40b5f): In function `dgghrd_':
: undefined reference to `drot_'
../vasp.4.lib/lapack_double.o(.text+0x40d36): In function `dgghrd_':
: undefined reference to `drot_'
../vasp.4.lib/lapack_double.o(.text+0x40df8): In function `dgghrd_':
: undefined reference to `drot_'
../vasp.4.lib/lapack_double.o(.text+0x40eb6): more undefined references to `drot_' follow
../vasp.4.lib/lapack_double.o(.text+0x4bcc6): In function `dtgevc_':
: undefined reference to `dgemv_'
../vasp.4.lib/lapack_double.o(.text+0x4eb18): In function `dggbak_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x4ebb8): In function `dggbak_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x4ed18): In function `dggbak_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x4ee2b): In function `dggbak_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x4ef3b): In function `dggbak_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x4f04e): In function `dggbak_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x4f1e6): In function `dgetf2_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x4f2e3): In function `dgetf2_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x4f3a0): In function `dgetf2_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x4f4f8): In function `dgetf2_':
: undefined reference to `dger_'
../vasp.4.lib/lapack_double.o(.text+0x5223c): In function `zstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x522a1): In function `zstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x52306): In function `zstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x52408): In function `zstein_':
: undefined reference to `dasum_'
../vasp.4.lib/lapack_double.o(.text+0x524a2): In function `zstein_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x52791): In function `zstein_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x5283e): In function `zstein_':
: undefined reference to `dnrm2_'
../vasp.4.lib/lapack_double.o(.text+0x52884): In function `zstein_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x528fa): In function `zstein_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x53bb7): In function `dstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x53c19): In function `dstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x53c7b): In function `dstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x53d77): In function `dstein_':
: undefined reference to `dasum_'
../vasp.4.lib/lapack_double.o(.text+0x53e08): In function `dstein_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x53fc0): In function `dstein_':
: undefined reference to `ddot_'
../vasp.4.lib/lapack_double.o(.text+0x54068): In function `dstein_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x540a8): In function `dstein_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x54152): In function `dstein_':
: undefined reference to `dnrm2_'
../vasp.4.lib/lapack_double.o(.text+0x54195): In function `dstein_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x54208): In function `dstein_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x55603): In function `zhegv_':
: undefined reference to `ztrsm_'
../vasp.4.lib/lapack_double.o(.text+0x556e5): In function `zhegv_':
: undefined reference to `ztrmm_'
../vasp.4.lib/lapack_double.o(.text+0x55cbb): In function `ztrtri_':
: undefined reference to `ztrmm_'
../vasp.4.lib/lapack_double.o(.text+0x55de5): In function `ztrtri_':
: undefined reference to `ztrsm_'
../vasp.4.lib/lapack_double.o(.text+0x56109): In function `ztrtri_':
: undefined reference to `ztrmm_'
../vasp.4.lib/lapack_double.o(.text+0x5625e): In function `ztrtri_':
: undefined reference to `ztrsm_'
../vasp.4.lib/lapack_double.o(.text+0x5688f): In function `dsygv_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x56971): In function `dsygv_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x56ea8): In function `dtrtri_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x56fce): In function `dtrtri_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x572e6): In function `dtrtri_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x57433): In function `dtrtri_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x5a21d): In function `dgetrf_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x5a3f8): In function `dgetrf_':
: undefined reference to `dgemm_'
../vasp.4.lib/lapack_double.o(.text+0x5a6d8): In function `dgetrs_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x5a783): In function `dgetrs_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x5a827): In function `dgetrs_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x5a8c4): In function `dgetrs_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x5b316): In function `zheevx_':
: undefined reference to `zdscal_'
../vasp.4.lib/lapack_double.o(.text+0x5b3a7): In function `zheevx_':
: undefined reference to `zdscal_'
../vasp.4.lib/lapack_double.o(.text+0x5b617): In function `zheevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x5b69f): In function `zheevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x5b83a): In function `zheevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x5bd10): In function `zheevx_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x5bf32): In function `zheevx_':
: undefined reference to `zswap_'
../vasp.4.lib/lapack_double.o(.text+0x5c8fc): In function `dsyevx_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x5c98d): In function `dsyevx_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x5cbed): In function `dsyevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x5cc75): In function `dsyevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x5ce05): In function `dsyevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x5d2df): In function `dsyevx_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x5d501): In function `dsyevx_':
: undefined reference to `dswap_'
make: *** [vasp] Error 1
是不是BLAS库有问题啊，谢谢
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6楼2009-01-05 10:40:02
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ecitpxq

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wuchenwf(金币+2,VIP+0):xiexie
你用vasp自己带的lapack试试。最好把你的makefile内容帖出来。
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7楼2009-01-05 11:23:29
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huangyc

木虫 (正式写手)
wuchenwf(金币+0,VIP+0):另外，最上面的编译器的优化级别选的还是O3 建议改成O1
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Operton systems
#
# The makefile was tested only under Linux on Intel platforms
# (Suse 5.3- Suse 9.2)
# the followin compiler versions have been tested
# 5.0, 6.0, 7.0 and 7.1 (some 8.0 versions seem to fail compiling the code,
#  8.1 is slower than 8.0)
# presently we recommend version 7.1 or 7.0, since these
# releases ave been used to compile the present code versions
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL**** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# BLAS must be installed on the machine
# there are several options:
#   Kazushige Goto's BLAS is required
#   http://www.cs.utexas.edu/users/kgoto/signup_first.html
# (see below libgoto comments)
#
# FFT:
#   the fftw.3.0.1 must be available and installed, since
#   the ifc compiler creates crap code if the build in fft routines are used
# (see below fftw comments)
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f90
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
# fortran linker
FCL=$(FC)


#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
#  CPP_   =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
#  CPP_   =  /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
#  SUSE X.X, maybe some Red Hat distributions:

CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf             charge density   reduced in X direction
# wNGXhalf            gamma point only reduced in X direction
# avoidalloc          avoid ALLOCATE if possible
# IFC                 work around some IFC bugs
# CACHE_SIZE          1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4
# RPROMU_DGEMV        use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV        use DGEMV instead of DGEMM in RACC (depends on used BLAS)
#-----------------------------------------------------------------------

CPP     = $(CPP_)  -DHOST=\"LinuxIFC\" \
          -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
          -Duse_cray_ptr \
          -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
#-----------------------------------------------------------------------

FFLAGS =  -FR -lowercase

#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# -axK  SSE1 optimization,  but also generate code executable on all mach.
#       xK improves performance somewhat on XP, and a is required in order
#       to run the code on older Athlons as well
# -xW   SSE2 optimization
# -axW  SSE2 optimization,  but also generate code executable on all mach.
# -tpp6 P3 optimization
# -tpp7 P4 optimization
#-----------------------------------------------------------------------

OFLAG= -O3 -xW -tpp7

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =

OBJ_NOOPT =
DEBUG  = -FR -O0
INLINE = $(OFLAG)


#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# on Operton, you really need the  libgoto library
#-----------------------------------------------------------------------

BLAS=  /usr/local/soft/goto/libgoto_opteron64-r1.05.a

#BLAS=  /home/kresse/ifc_opt/vasp.4.6/libgoto_opt32-r0.96.so

# LAPACK, simplest use vasp.4.lib/lapack_double
LAPACK= ../vasp.4.lib/lapack_double.o

#-----------------------------------------------------------------------

LIB  = -L../vasp.4.lib -ldmy \
     ../vasp.4.lib/linpack_double.o $(LAPACK) \
     $(BLAS)

# options for linking (for compiler version 6.X, 7.1) nothing is required
LINK    =
# compiler version 7.0 generates some vector statments which are located
# in the svml library, add the LIBPATH and the library (just in case)
#LINK    =  -L/opt/intel/compiler70/ia32/lib/ -lsvml

#-----------------------------------------------------------------------
# fft libraries:
# On Operton you really have to used fftw.3.0.X (http://www.fftw.org)
# the ifc compiler creates suboptimal performance on the Opteron for
# the build in fft routines
#
# fftw.3.0.1 was compiled using the following command lines:
# > export CC="gcc -m32"
# > export F77="f77 -m32"
# > ./configure  --enable-sse2 --prefix=/home/kresse/ifc_opt/fftw-3.0.1/
# > make
# > make install
# PLEASE do not send querries related to fftw to the vasp site
#-----------------------------------------------------------------------

FFT3D   = fft3dfurth.o fft3dlib.o
#FFT3D   = fftw3d.o fft3dlib.o   /home/kresse/ifc_opt/fftw-3.0.1/lib/libfftw3.a


#=======================================================================
# MPI section, uncomment the following lines
#
# one comment for users of mpich or lam:
# You must *not* compile mpi with g77/f77, because f77/g77            
# appends *two* underscores to symbols that contain already an        
# underscore (i.e. MPI_SEND becomes mpi_send__).  The pgf90/ifc
# compilers however append only one underscore.
# Precompiled mpi version will also not work !!!
#
# We found that mpich.1.2.1 and lam-6.5.X to lam-7.0.4 are stable
# mpich.1.2.1 was configured with
#  ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000"  \
# -f90="pgf90 " \
# --without-romio --without-mpe -opt=-O \
#
# lam was configured with the line
#  ./configure  -prefix /opt/libs/lam-7.0.4 --with-cflags=-O -with-fc=ifc \
# --with-f77flags=-O --without-romio
#
# please note that you might be able to use a lam or mpich version
# compiled with f77/g77, but then you need to add the following
# options: -Msecond_underscore (compilation) and -g77libs (linking)
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi: if you use LAM and compiled it with the options
# suggested above,  you can use the following line
#-----------------------------------------------------------------------

#FC=/usr/local/soft/mpich/mpich_intel/bin/mpif90
#FC=/usr/local/topspin/mpi/mpich/bin/mpif90.i
#FC=/usr/local/soft/intel/mpi/2.0/bin64/mpiifort
FCL=$(FC)

#-----------------------------------------------------------------------
# additional options for CPP in parallel version (see also above):
# NGZhalf               charge density   reduced in Z direction
# wNGZhalf              gamma point only reduced in Z direction
# scaLAPACK             use scaLAPACK (usually slower on 100 Mbit Net)
#-----------------------------------------------------------------------

#CPP    = $(CPP_) -DMPI  -DHOST=\"LinuxIFC_opt\" -DIFC \
      -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
      -DMPI_BLOCK=500  \
      -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------

#BLACS=$(HOME)/archives/SCALAPACK/BLACS/
#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK

#SCA= $(SCA_)/libscalapack.a  \
$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

#SCA=

#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------

LIB     = -L../vasp.4.lib -ldmy  \
      ../vasp.4.lib/linpack_double.o $(LAPACK) \
      $(SCA) $(BLAS) -lm -lg2c

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D   = fftmpi.o fftmpi_map.o fft3dlib.o

# fftw.3.0.1 is much faster on Opteron
#FFT3D   = fftmpiw.o fftmpi_map.o fft3dlib.o   /opt/libs/fftw-3.0.1/lib/libfftw3.a

#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
BASIC=   symmetry.o symlib.o   lattlib.o  random.o   

SOURCE=  base.o     mpi.o      smart_allocate.o      xml.o  \
         constant.o jacobi.o   main_mpi.o  scala.o   \
         asa.o      lattice.o  poscar.o   ini.o      setex.o     radial.o  \
         pseudo.o   mgrid.o    mkpoints.o wave.o      wave_mpi.o  $(BASIC) \
         nonl.o     nonlr.o    dfast.o    choleski2.o    \
         mix.o      charge.o   xcgrad.o   xcspin.o    potex1.o   potex2.o  \
         metagga.o  constrmag.o pot.o      cl_shift.o force.o    dos.o      elf.o      \
         tet.o      hamil.o    steep.o   steep.o  dimer.o  dynmat.o  neb.o  lanczos.o  \
         sd.o       cg.o       qm.o     lbfgs.o  bfgs.o  fire.o   opt.o \
         chain.o    dyna.o     relativistic.o LDApU.o sphpro.o  paw.o   us.o \
         ebs.o      wavpre.o   wavpre_noio.o broyden.o \
         dynbr.o    rmm-diis.o reader.o   writer.o   tutor.o xml_writer.o \
         brent.o    stufak.o   fileio.o   opergrid.o stepver.o  \
         dipol.o    xclib.o    chgloc.o   subrot.o   optreal.o   davidson.o \
         edtest.o   electron.o shm.o      pardens.o  paircorrection.o \
         optics.o   constr_cell_relax.o   stm.o    finite_diff.o \
         elpol.o    setlocalpp.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
        rm -f vasp
        $(FCL) -o vasp $(LINK) main.o  $(SOURCE)   $(FFT3D) $(LIB)
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
        $(FCL) -o makeparam  $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
        $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
        $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
        $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
        $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:       
        -rm -f *.g *.f *.o *.L *.mod ; touch *.F

main.o: main$(SUFFIX)
        $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c main$(SUFFIX)
xcgrad.o: xcgrad$(SUFFIX)
        $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcgrad$(SUFFIX)
xcspin.o: xcspin$(SUFFIX)
        $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)
        $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F
#
# MIND: I do not have a full dependency list for the include
# and MODULES: here are only the minimal basic dependencies
# if one strucuture is changed then touch_dep must be called
# with the corresponding name of the structure
#
base.o: base.inc base.F
mgrid.o: mgrid.inc mgrid.F
constant.o: constant.inc constant.F
lattice.o: lattice.inc lattice.F
setex.o: setexm.inc setex.F
pseudo.o: pseudo.inc pseudo.F
poscar.o: poscar.inc poscar.F
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: wave.inc wave.F
nonl.o: nonl.inc nonl.F
nonlr.o: nonlr.inc nonlr.F

$(OBJ_HIGH):
        $(CPP)
        $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
$(OBJ_NOOPT):
        $(CPP)
        $(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F
        $(CPP)
        $(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:
        $(CPP)
        $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
.F$(SUFFIX):
        $(CPP)
$(SUFFIX).o:
        $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

# special rules
#-----------------------------------------------------------------------
# these special rules are cummulative (that is once failed
#   in one compiler version, stays in the list forever)
# -tpp5|6|7 P, PII-PIII, PIV
# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
# all other options do no affect the code performance since -O1 is used
#-----------------------------------------------------------------------

fft3dlib.o : fft3dlib.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -tpp7 -xW -prefetch- -prev_div -unroll0  -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

radial.o : radial.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symlib.o : symlib.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symmetry.o : symmetry.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

broyden.o : broyden.F
        $(CPP)
        $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

us.o : us.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
        $(CPP)
        $(FC) -FR -lowercase -O0 -c $*$(SUFFIX)

LDApU.o : LDApU.F
        $(CPP)
        $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

这是我的makefile，请指教
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8楼2009-01-05 11:30:12
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veryman

木虫 (正式写手)

$_$
★ ★ ★
wuchenwf(金币+3,VIP+0):xiexie
把BLAS=  /usr/local/soft/goto/libgoto_opteron64-r1.05.a
改成BLAS=  /usr/local/soft/goto/libgoto_opteron64-r1.05.so看看
我记得so文件才是gotoblas的库文件
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9楼2009-01-05 11:56:55
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huangyc

木虫 (正式写手)
谢谢大家，我在Lib后用加了intel的数学库，可以通过编译并获得可执行文件VASP，可是测试的时候又发现出现下列问题：
/localhome/huang/vasp/vasp.4.6/vasp: error while loading shared libraries: libmkl_core.so: cannot open shared object file: No such file or directory

怎么会通过编译后还会出问题昵？请大家指教，谢谢
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10楼2009-01-05 21:15:45
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