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贝芷苡

铜虫 (小有名气)

[求助] vasp安装问题

make: *** [fftmpiw.o] Error 1
[vasp@localhost vasp.5.2]$
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1楼 2012-11-27 21:59:47
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guohuazhong

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【答案】应助回帖

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感谢参与，应助指数 +1
WDD880227: 金币+1, 多谢指教 2012-11-28 14:25:40
贝芷苡: 金币+2, ★★★很有帮助 2012-11-28 20:32:56
你的系统没安装fftw，先安装最新版的fftw3，然后在makefile中指定fftw3的位置即可，vasp的安装个人觉得不是很难
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2楼2012-11-28 00:05:30
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贝芷苡

铜虫 (小有名气)
引用回帖:
2楼: Originally posted by guohuazhong at 2012-11-28 00:05:30
你的系统没安装fftw，先安装最新版的fftw3，然后在makefile中指定fftw3的位置即可，vasp的安装个人觉得不是很难

可是我安了啊，是不是没安装成功？
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3楼2012-11-28 09:21:04
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guohuazhong

至尊木虫 (职业作家)

【答案】应助回帖

FFT3D   = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o  /usr/local/lib/libfftw3.a  ##最后这个就是安装的fftw3，视你安装的位置而定，切不可生搬硬套。
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4楼2012-11-28 09:29:17
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贝芷苡

铜虫 (小有名气)
引用回帖:
4楼: Originally posted by guohuazhong at 2012-11-28 09:29:17
FFT3D   = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o  /usr/local/lib/libfftw3.a  ##最后这个就是安装的fftw3，视你安装的位置而定，切不可生搬硬套。

我更该了路径，但是现在出现这样的错误
ifort: command line remark #10010: option '-lowercase' is deprecated and will be removed in a future release. See '-help deprecated'
fftmpiw.f90(53): error #5102: Cannot open include file 'fftw3.f'
      include 'fftw3.f'
--------------^
fftmpiw.f90(95): error #5102: Cannot open include file 'fftw3.f'
      include 'fftw3.f'
--------------^
fftmpiw.f90(116): error #5102: Cannot open include file 'fftw3.f'
      include 'fftw3.f'
--------------^
fftmpiw.f90(231): error #5102: Cannot open include file 'fftw3.f'
      include 'fftw3.f'
--------------^
fftmpiw.f90(462): error #6460: This is not a field name that is defined in the encompassing structure.   [NODE_ME]
               IF (GRID%COMM%NODE_ME==1) THEN
-----------------------------^
compilation aborted for fftmpiw.f90 (code 1)
make: *** [fftmpiw.o] Error 1
[vasp@localhost vasp.5.2]$ ./configure -help deprecated
bash: ./configure: No such file or directory
[vasp@localhost vasp.5.2]$ -help deprecated
bash: -help: command not found
[vasp@localhost vasp.5.2]$
我不会编程，能不能顺便教我，怎么使用帮助命令
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5楼2012-11-28 09:33:44
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贝芷苡

铜虫 (小有名气)
引用回帖:
4楼: Originally posted by guohuazhong at 2012-11-28 09:29:17
FFT3D   = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o  /usr/local/lib/libfftw3.a  ##最后这个就是安装的fftw3，视你安装的位置而定，切不可生搬硬套。

我现在在按串行
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6楼2012-11-28 09:36:49
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guohuazhong

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贴出你的makefile文件
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7楼2012-11-28 09:56:41
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贝芷苡

铜虫 (小有名气)
引用回帖:
7楼: Originally posted by guohuazhong at 2012-11-28 09:56:41
贴出你的makefile文件

.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
# bases systems
# we recommend this makefile for both Intel as well as AMD systems
# for AMD based systems appropriate BLAS and fftw libraries are
# however mandatory (whereas they are optional for Intel platforms)
#
# The makefile was tested only under Linux on Intel and AMD platforms
# the following compiler versions have been tested:
#  - ifc.7.1  works stable somewhat slow but reliably
#  - ifc.8.1  fails to compile the code properly
#  - ifc.9.1  recommended (both for 32 and 64 bit)
#  - ifc.10.1 partially recommended (both for 32 and 64 bit)
#             tested build 20080312 Package ID: l_fc_p_10.1.015
#             the gamma only mpi version can not be compiles
#             using ifc.10.1
#
# 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:
# 1) very slow but works:
#   retrieve the lapackage from ftp.netlib.org
#   and compile the blas routines (BLAS/SRC directory)
#   please use g77 or f77 for the compilation. When I tried to
#   use pgf77 or pgf90 for BLAS, VASP hang up when calling
#   ZHEEV  (however this was with lapack 1.1 now I use lapack 2.0)
# 2) more desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)
#     http://developer.intel.com/software/products/mkl/
#   this is really excellent, if you use Intel CPU's
#
# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,
#     around 30 GFlops on Quad core)
#   Kazushige Goto's BLAS
#   http://www.cs.utexas.edu/users/kgoto/signup_first.html
#   http://www.tacc.utexas.edu/resources/software/
#
#-----------------------------------------------------------------------

# 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
# PGF90               work around some for some PGF90 / IFC bugs
# CACHE_SIZE          1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
# 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)
# tbdyn                 MD package of Tomas  Bucko
#-----------------------------------------------------------------------

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

#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
# byterecl is strictly required for ifc, since otherwise
# the WAVECAR file becomes huge
#-----------------------------------------------------------------------

FFLAGS =  -FR -lowercase -assume byterecl

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

# ifc.9.1, ifc.10.1 recommended
OFLAG=-O2 -ip -ftz

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

#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# VASP works fastest with the libgoto library
# so that's what we recommend
#-----------------------------------------------------------------------

# mkl.10.0
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
BLAS=-L/opt/intel/l_ccompxe_intel64_2013.1.117/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread

# even faster for VASP Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
#BLAS=  /opt/libs/libgoto/libgoto.so

# LAPACK, simplest use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o

# use the mkl Intel lapack
LAPACK=-L/opt/intel/l_ccompxe_intel64_2013.1.117/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread

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

LIB  = -L../vasp.5.lib -ldmy \
     ../vasp.5.lib/linpack_double.o $(LAPACK) \
     $(BLAS)

# options for linking, nothing is required (usually)
LINK    =

#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

#FFT3D   = fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
FFT3D =fftw3d.o fft3dlib.o   /home/vasp/fftw/lib/libfftw3.a
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8楼2012-11-28 10:13:06
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dk1013

木虫 (正式写手)
引用回帖:
7楼: Originally posted by guohuazhong at 2012-11-28 09:56:41
贴出你的makefile文件

我也是遇到了同样的问题。
FFTW也安装了，然后在makefile里面把路径设置了。
类似楼主的：
FFT3D =fftw3d.o fft3dlib.o   /home/vasp/fftw/lib/libfftw3.a
然后也得到了同样的error：
Cannot open include file 'fftw3.f'

请大侠帮帮忙吧！！
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9楼2012-11-28 12:50:10
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贝芷苡

铜虫 (小有名气)
★
WDD880227: 金币+1, 多谢提示 2012-11-28 14:26:29
引用回帖:
9楼: Originally posted by dk1013 at 2012-11-28 12:50:10
我也是遇到了同样的问题。
FFTW也安装了，然后在makefile里面把路径设置了。
类似楼主的：
FFT3D =fftw3d.o fft3dlib.o   /home/vasp/fftw/lib/libfftw3.a
然后也得到了同样的error：
Cannot open inc ...

你把fftw3.f复制过去就应该可以了
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10楼2012-11-28 13:56:35
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