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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 » Vasp&MedeA » 编译VASP报错，求解释！
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gmy1990

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[求助] 编译VASP报错，求解释！

大家帮忙看下报错信息！谢谢了！
cp makefile.linux_ifc_P4  makefile
打开makefile文件修改FC=ifort 保存文件
make
之后的报错信息如下：

./preprocess fftw3d.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c fftw3d.f90
fortcom: Error: fftw3d.f90, line 427: Cannot open include file 'fftw3.f'
       include 'fftw3.f'
---------------^
fortcom: Error: fftw3d.f90, line 436: This name does not have a type, and must have an explicit type.   [FFTW_FORWARD]
                           FFTW_FORWARD, FFTW_ESTIMATE)
---------------------------^
fortcom: Error: fftw3d.f90, line 436: This name does not have a type, and must have an explicit type.   [FFTW_ESTIMATE]
                           FFTW_FORWARD, FFTW_ESTIMATE)
-----------------------------------------^
fortcom: Error: fftw3d.f90, line 440: This name does not have a type, and must have an explicit type.   [FFTW_BACKWARD]
                           FFTW_BACKWARD, FFTW_ESTIMATE)
---------------------------^
fortcom: Error: fftw3d.f90, line 456: Cannot open include file 'fftw3.f'
       include 'fftw3.f'
---------------^
fortcom: Error: fftw3d.f90, line 463: This name does not have a type, and must have an explicit type.   [FFTW_FORWARD]
                           FFTW_FORWARD, FFTW_EXHAUSTIVE)
---------------------------^
fortcom: Error: fftw3d.f90, line 463: This name does not have a type, and must have an explicit type.   [FFTW_EXHAUSTIVE]
                           FFTW_FORWARD, FFTW_EXHAUSTIVE)
-----------------------------------------^
fortcom: Error: fftw3d.f90, line 467: This name does not have a type, and must have an explicit type.   [FFTW_BACKWARD]
                           FFTW_BACKWARD, FFTW_EXHAUSTIVE)
---------------------------^
fftw3d.f90(318) : (col. 16) remark: LOOP WAS VECTORIZED.
compilation aborted for fftw3d.f90 (code 1)
make: *** [fftw3d.o] Error 1
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1楼2011-05-08 16:16:46
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mengfc

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【答案】应助回帖

★ ★
gmy1990(金币+5): 谢谢！ 2011-05-09 14:12:23
franch(金币+2, 1ST强帖+1): 2011-05-09 17:23:28
sorry i cannot type chinese now.
OFLAG=-O3 -xW -tpp7 #delete '-tpp7' and have a try

#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.3.0.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

#FFT3D   = fft3dfurth.o fft3dlib.o
FFT3D   = fftw3d.o fft3dlib.o   /opt/libs/fftw-3.2.2/lib/libfftw3.a #here i am not sure what the usage of the this option. i used to try to cancel this option using '#',and succeeded.

#FC=mpif77
#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\" -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

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

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

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

# fftw.3.2.2 is slighly faster and should be used if available
#FFT3D   = fftmpiw.o fftmpi_map.o fft3dlib.o   /opt/libs/fftw-3.2.2/lib/libfftw3.a

as for these ,do you install mpi? if so, you should have some changes and i advise you to refer to my makefile http://muchong.com/bbs/viewthread.php?tid=3142492

good luck.
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10楼2011-05-09 14:06:22
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guohuazhong

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★ ★
mazuju028(金币+2): 谢谢交流 2011-05-08 22:39:59
建议把-assume byterecl  -O3 -xW -tpp7  编译选项去掉试试
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2楼2011-05-08 19:16:40
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mengfc

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【答案】应助回帖

★ ★
gmy1990(金币+5): 嗯，我试试，谢啦！ 2011-05-08 21:17:04
mazuju028(金币+2): 谢谢交流 2011-05-08 22:40:12
并行编译那块的设置问题？
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=/opt/intel/composerxe-2011.3.174/mkl/lib/ia32/libmkl_scalapack_core.a  /opt/intel/composerxe-2011.3.174/mkl/lib/ia32/libmkl_blacs_intelmpi.a

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

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

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
FFT3D   = fftmpi.o fftmpi_map.o fft3dlib.o   ##这里改改试一下？

# fftw.3.0.1 is slighly faster and should be used if available
#FFT3D   = fftmpiw.o fftmpi_map.o fft3dlib.o  /opt/intel/composerxe-2011.3.174/mkl/interfaces/fftw3xf/libfftw3xf_intel.a
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3楼2011-05-08 21:14:59
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gmy1990

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引用回帖:
Originally posted by mengfc at 2011-05-08 21:14:59:
并行编译那块的设置问题？
BLACS=$(HOME)/archives/SCALAPACK/BLACS/
SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK

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

还是不行，报错：compilation aborted for fftmpi_map.f90 (code 1)
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4楼2011-05-08 21:22:21
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