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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 » 【求助】vasp编译问题 BLAS
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bird007

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踩单车的季节

[交流] 【求助】vasp编译问题 BLAS已有6人参与

我用的是ifort and intel mkl，32位单机
makefile里面的BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4  -lpthread是什么意思呀
在这个目录理没有-lmkl_p4  -lpthread
编译出现如下错误
请高手赐教

rm -f vasp
ifort -o vasp  main.o  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  symmetry.o symlib.o   lattlib.o  random.o    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 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    fftw3d.o fft3dlib.o   /usr/local/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_p4 -lguide -lpthread -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_p4 -lguide -lpthread
radial.o: In function `radial_mp_aug_setq_':
radial.f90:(.text+0xbdfd): undefined reference to `dgetrf_'
radial.f90:(.text+0xbe2c): undefined reference to `dgetrs_'
nonl.o: In function `nonl_mp_vnlac0_.':
nonlr.f90:(.text+0x2442): undefined reference to `dgemm_'
nonlr.o: In function `nonlr_mp_racc0_.':
nonlr.f90:(.text+0x2a02): undefined reference to `dgemv_'
nonlr.f90:(.text+0x2a59): undefined reference to `dgemv_'
nonlr.o: In function `nonlr_mp_rpromu_.':
.........
dfast.o: In function `dfast_mp_orthon_':
dfast.f90:(.text+0x78a): undefined reference to `zgemv_'
dfast.f90:(.text+0x835): undefined reference to `zgemv_'
dfast.f90:(.text+0x8de): undefined reference to `zgemm_'
dfast.f90:(.text+0x99c): undefined reference to `zgemm_'
............
dfast.o:dfast.f90:(.text+0x30cf): more undefined references to `zgemm_' follow
choleski2.o: In function `choleski_mp_orthch_':
choleski2.f90:(.text+0x87e): undefined reference to `zpotrf_'
choleski2.f90:(.text+0x8b7): undefined reference to `ztrtri_'
LDApU.o: In function `ldaplusu_module_mp_ldaplusu_printocc_':

LDApU.f90:(.text+0xb215): undefined reference to `zheev_'
wavpre.o: In function `mwavpre_mp_wavpre_':
wavpre.f90:(.text+0x170b): undefined reference to `zdotc_'
wavpre.f90:(.text+0x1740): undefined reference to `zdotc_'
wavpre.f90:(.text+0x4784): undefined reference to `zgemm_'
wavpre.f90:(.text+0x48d9): undefined reference to `zheev_'
wavpre.f90:(.text+0x4b19): undefined reference to `zgemm_'
wavpre.f90:(.text+0x4c9d): undefined reference to `zgemm_'
wavpre.f90:(.text+0x6f18): undefined reference to `zdotc_'
wavpre.f90:(.text+0x6f68): undefined reference to `zdotc_'
wavpre_noio.o: In function `mwavpre_noio_mp_wavpre_noio_':
wavpre_noio.f90:(.text+0x4805): undefined reference to `zgemm_'
wavpre_noio.f90:(.text+0x4aa2): undefined reference to `zheevx_'
wavpre_noio.f90:(.text+0x4db7): undefined reference to `zgemm_'
wavpre_noio.f90:(.text+0x4f41): undefined reference to `zgemm_'
wavpre_noio.f90:(.text+0x6440): undefined reference to `zdotc_'
wavpre_noio.f90:(.text+0x64a4): undefined reference to `zdotc_'
wavpre_noio.f90:(.text+0x8fe3): undefined reference to `zdotc_'
wavpre_noio.f90:(.text+0x9096): undefined reference to `zdotc_'
broyden.o: In function `broyden_mp_broyd_.':
broyden.f90:(.text+0x3e05): undefined reference to `dgegv_'
dynbr.o: In function `brzero_.':
dynbr.f90:(.text+0x2539): undefined reference to `dgegv_'
rmm-diis.o: In function `rmm_diis_mp_eddrmm_':
rmm-diis.f90:(.text+0x4428): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x4564): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x4664): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x48f7): undefined reference to `zhegv_'
rmm-diis.f90:(.text+0x5454): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x5669): undefined reference to `zgemv_'
subrot.o: In function `subrot_mp_eddiag_':
subrot.f90:(.text+0x1626): undefined reference to `zhegv_'
subrot.f90:(.text+0x17ab): undefined reference to `zheevx_'
optreal.o: In function `optreal_':
optreal.f90:(.text+0x1092): undefined reference to `dgetrf_'
optreal.f90:(.text+0x10ca): undefined reference to `dgetrs_'
optreal.o: In function `optreal_new_':
optreal.f90:(.text+0x4111): undefined reference to `dgetrf_'
optreal.f90:(.text+0x4149): undefined reference to `dgetrs_'
davidson.o: In function `david_mp_eddav_':
davidson.f90:(.text+0x3732): undefined reference to `zhegv_'
davidson.f90:(.text+0x3b1d): undefined reference to `zgemm_'
davidson.f90:(.text+0x3bea): undefined reference to `zgemm_'
davidson.f90:(.text+0x51c2): undefined reference to `zgemm_'
davidson.f90:(.text+0x5278): undefined reference to `zgemm_'
davidson.f90:(.text+0x5f9a): undefined reference to `zheevx_'
optics.o: In function `nabij_soft_.':
optics.f90:(.text+0x2ebe): undefined reference to `zgemm_'
finite_diff.o: In function `finite_differences_mp_finite_diff_':
finite_diff.f90:(.text+0x3a56): undefined reference to `dsyev_'
../vasp.4.lib/linpack_double.o: In function `zgefa_':
linpack_double.f:(.text+0x9a): undefined reference to `izamax_'
linpack_double.f:(.text+0x51c): undefined reference to `zscal_'
linpack_double.f:(.text+0x78e): undefined reference to `zaxpy_'
../vasp.4.lib/linpack_double.o: In function `zgeco_':
linpack_double.f:(.text+0x977): undefined reference to `dzasum_'
linpack_double.f:(.text+0x4535): undefined reference to `zswap_'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_ft_nn_nd'
...........

[ Last edited by bird007 on 2010-4-18 at 19:44 ]
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一日,老师在课堂上教偶认字——帅.偶百思不得其解,正在这时,同桌mm递来一面镜子,偶照之,顿时恍然大悟......[此广告位招商！][此广告位招商！]
1楼2010-04-18 17:05:56
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bird007

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..........
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_blas_zaxpy'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_dft_commit_descriptor_d_c2c_1d_omp'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_dft_commit_descriptor_d_r2c_1d_omp'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_d_ft_nn_dd'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_inv_ft_nn_nd'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_lu_3d_dn'

[ Last edited by bird007 on 2010-4-18 at 19:45 ]
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一日,老师在课堂上教偶认字——帅.偶百思不得其解,正在这时,同桌mm递来一面镜子,偶照之,顿时恍然大悟......[此广告位招商！][此广告位招商！]
2楼2010-04-18 17:06:39
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lascqy

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bird007(金币+2):3q我试试 2010-04-18 19:17
用-lmkl_intel -lmkl_sequential -lmkl_core -lpthread试试？
vasp基于intel mkl官方给的好像是这样的
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3楼2010-04-18 19:15:26
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bird007(金币+1):3q 2010-04-18 19:46
BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4  -lpthread -lmkl_core -lmkl_intel_thread -lmkl_sequential
用这个试试行不行
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博学、审问、慎思、明辨、笃学
4楼2010-04-18 19:17:50
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lascqy

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PS：如果是64的，就可以用-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
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5楼2010-04-18 19:27:03
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bird007

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踩单车的季节
★
gavinliu7390(金币+1):谢谢支持！ 2010-04-18 19:47
试le试,不行

BLAS=-L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_sequential -lmkl_core -lpthread
LAPACK= -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_sequential -lmkl_core -lpthread

radial.o: In function `radial_mp_aug_setq_':
radial.f90.text+0xbdfd): undefined reference to `dgetrf_'
..........
../vasp.4.lib/linpack_double.o: In function `zgedi_':
linpack_double.f.text+0x40d0): undefined reference to `zscal_'
linpack_double.f.text+0x4257): undefined reference to `zaxpy_'
linpack_double.f.text+0x44b2): undefined reference to `zaxpy_'
linpack_double.f.text+0x4535): undefined reference to `zswap_'
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一日,老师在课堂上教偶认字——帅.偶百思不得其解,正在这时,同桌mm递来一面镜子,偶照之,顿时恍然大悟......[此广告位招商！][此广告位招商！]
6楼2010-04-18 19:39:13
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lascqy

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引用回帖:
Originally posted by bird007 at 2010-04-18 19:39:13:
试le试,不行

BLAS=-L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_sequential -lmkl_core -lpthread
LAPACK= -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_sequential -lmkl_core -lpthread

radial.o: In functi ...

我也是用的10.2.4.032的mkl，不过我的是64位环境，编译完全没有问题，不过注意要去掉-e95参数，不然肯定出错，针对4.6版的话，附上我的4.6的makefile

.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for P4 systems
#
# The makefile was tested only under Linux on Intel platforms
# (Suse 5.3- Suse 9.0)
# 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)
# presently we recommend version 7.1 or 7.0, since these
# releases have been used to compile the present code versions
#-I/home/vs/intel/mkl/10.2.4.032/include/fftw -FR -lowercase
# 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) most desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
#     http://developer.intel.com/software/products/mkl/
#   this is really excellent when you use Intel CPU's
#
# 3b) or obtain the atlas based BLAS routines
#     http://math-atlas.sourceforge.net/
#   you certainly need atlas on the Athlon, since the  mkl
#   routines are not optimal on the Athlon.
#   If you want to use atlas based BLAS, check the lines around LIB=
#
# 3c) mindblowing fast SSE2 (4 GFlops on P4, 2.53 GHz)
#   Kazushige Goto's BLAS
#   http://www.cs.utexas.edu/users/kgoto/signup_first.html
#
#-----------------------------------------------------------------------

# 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 \
#          -DRPROMU_DGEMV  -DRACCMU_DGEMV

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

FFLAGS =  -I/home/vs/intel/mkl/10.2.4.032/include/fftw -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 P4, VASP works fastest with the libgoto library
# so that's what I recommend
#-----------------------------------------------------------------------

# Atlas based libraries
#ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_P4SSE2/
#BLAS=   -L$(ATLASHOME)  -lf77blas -latlas

# use specific libraries (default library path might point to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a

# use the mkl Intel libraries for p4 (www.intel.com)
# mkl.5.1
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4  -lpthread

# mkl.5.2 requires also to -lguide library
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lguide -lpthread

# even faster Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
BLAS=  -L/home/vs/intel/mkl/10.2.4.032/lib/em64t \
-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
# LAPACK, simplest use vasp.4.lib/lapack_double
LAPACK= -L/home/vs/intel/mkl/10.2.4.032/lib/em64t -lmkl_intel_lp64  -lmkl_sequential -lmkl_core -lpthread

# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o  -llapack -lcblas

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack

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

#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:
# 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-3.0.1/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=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\" -DIFC \
     -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
     -DMPI_BLOCK=500  \
     -DRPROMU_DGEMV  -DRACCMU_DGEMV -Duse_cray_ptr -DscaLAPACK

#-----------------------------------------------------------------------
# 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=/home/vs/intel/mkl/10.2.4.032/lib/em64t/libmkl_scalapack_lp64.a /home/vs/intel/mkl/10.2.4.032/lib/em64t/libmkl_blacs_intelmpi_lp64.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

# fftw.3.0.1 is slighly faster and should be used if available
FFT3D   = fftmpiw.o fftmpi_map.o fft3dlib.o \
/home/vs/intel/mkl/10.2.4.032/interfaces/fftw3xf/libfftw3xf_intel.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    \
         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- -unroll0 -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
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7楼2010-04-18 19:50:05
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lascqy

银虫 (小有名气)
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)
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8楼2010-04-18 19:51:06
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zzy870720z

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bird007(金币+1):I have try it, not ok 2010-04-18 20:04
这个也试过了？
BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4  -lpthread -lmkl_core -lmkl_intel_thread -lmkl_sequential
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9楼2010-04-18 19:54:03
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zzy870720z

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bird007(金币+1):试了 linpack_double.f:(.text+0x2c7b): undefined reference to! 2010-04-18 20:37
LAPACK= -lmkl_lapack
用这个呢？
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10楼2010-04-18 20:23:27
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