cppnetlib linux 编译,编译VASP

编译VASP

1安装Intel fortran编译器

略

这里用的是ifort 11.1.069_intel64

注意要设置环境变量：source ifortvars.sh intel64

2 安装Intel MKL数学库

略

3 安装mpich-1.2.7

tar zxvf mpich-1.2.7.tar.gz

cd mpich-1.2.7

export FC=ifort F90=ifort

./configure –prefix=/where/you/want/to/install

–enable-sharedlib

make

make install

4 安装vasp

1)编译vasp库

tar xzvf vasp.4.6.31.lib.tar.gz

cd vasp.4.lib

cp makefile.linux_ifc_P4 makefile

vi makefile

.SUFFIXES: .inc .f .F

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

# Makefile for Portland Group F90/HPF compiler

# the makefile was tested only under Linux on Intel

platforms

# however it might work on other platforms as well

#

# this release of vasp.4.lib contains lapack v2.0

# this can be compiled with pgf90 compiler if the option -O1

is used

#

# Mind: one user reported that he had to copy preclib.F

diolib.F

# dlexlib.F and drdatab.F to the directory

vasp.4.4, compile the files

# there and link them

directly into vasp

# for no obvious reason these files could

not be linked from the library

#

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

# C-preprocessor

CPP = gcc -E -P -C $*.F >$*.f

FC=ifort

CFLAGS = -O

FFLAGS = -O0 -FI

FREE = -FR

DOBJ = preclib.o timing_.o derrf_.o

dclock_.o diolib.o dlexlib.o drdatab.o

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

# general rules

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

libdmy.a: $(DOBJ) lapack_double.o linpack_double.o

lapack_atlas.o

-rm

libdmy.a

ar vq

libdmy.a $(DOBJ)

# files which do not require autodouble

lapack_min.o: lapack_min.f

$(FC)

$(FFLAGS) $(NOFREE) -c lapack_min.f

lapack_double.o: lapack_double.f

$(FC)

$(FFLAGS) $(NOFREE) -c lapack_double.f

lapack_single.o: lapack_single.f

$(FC)

$(FFLAGS) $(NOFREE) -c lapack_single.f

lapack_atlas.o: lapack_atlas.f

$(FC)

$(FFLAGS) $(NOFREE) -c lapack_atlas.f

linpack_double.o: linpack_double.f

$(FC)

$(FFLAGS) $(NOFREE) -c linpack_double.f

linpack_single.o: linpack_single.f

$(FC)

$(FFLAGS) $(NOFREE) -c linpack_single.f

.c.o:

$(CC)

$(CFLAGS) -c $*.c

.F.o:

$(CPP)

$(FC)

$(FFLAGS) $(FREE) $(INCS) -c $*.f

.F.f:

$(CPP)

.f.o:

$(FC)

$(FFLAGS) $(FREE) $(INCS) -c $*.f

make

2)编译vasp

cd vasp.4.6.31

cp makefile.linux_ifc_P4 makefile

vi 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

#

# 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

/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 = -FR -lowercase -assume byterecl

-I/share/SCIENCE/mpich-1.2.7/include

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

# 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=-lmkl_p4n -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core

-liomp5

# even faster Kazushige Goto's BLAS

#

http://www.cs.utexas.edu/users/kgoto/signup_first.html

#BLAS= /share/home/ypan/bin/v/gotoblas/libgoto2_nehalemp-r1.13.so

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

#LAPACK= ../vasp.4.lib/lapack_double.o

# use atlas optimized part of lapack

#LAPACK= ../vasp.4.lib/lapack_atlas.o -llapack -lcblas

# use the mkl Intel lapack

LAPACK=-L/share/intel/Compiler/11.1/069/mkl/lib/em64t

-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=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/

#BLACS=/share/intel/Compiler/11.1/069/mkl/lib/em64t

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

#SCA_=/share/intel/Compiler/11.1/069/mkl/lib/em64t

#SCA= $(SCA_)/libmkl_scalapack_lp64.a \

# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

$(BLACS)/LIB/blacs_MPI-LINUX-0.a

$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

#SCA=$(SCA_)/libmkl_scalapack.a \

# $(BLACS)/libmkl_blacs.a

MKLPATH=/share/intel/Compiler/11.1/069/mkl/lib/em64t

SCA=-Wl,--start-group $(MKLPATH)/libmkl_cdft_core.a

$(MKLPATH)/libmkl_blacs_lp64.a \

$(MKLPATH)/libmkl_scalapack_lp64.a $(MKLPATH)/libmkl_intel_lp64.a

\

$(MKLPATH)/libmkl_intel_thread.a $(MKLPATH)/libmkl_core.a

-Wl,--end-group

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

# libraries for mpi

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

LIB = -L../vasp.4.lib -ldmy \

../vasp.4.lib/linpack_double.o

$(LAPACK) \

$(BLAS) $(SCA)

# 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 /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 \

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 aedens.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)

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

注意：

(1)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訊息！

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，造成編譯強迫停止無法忽略跳過！

(2) 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

(3)注意把mpich的include路径加进去

FFLAGS = -FR -lowercase -assume byterecl

-I/share/SCIENCE/mpich-1.2.7/include

(4)如遇到如下问题

main.o: In function `MAIN__':

main.f90:(.text+0x17643): undefined reference to

`mpi_barrier_'

main.f90:(.text+0x44663): undefined reference to

`mpi_barrier_'

mpi.o: In function `m_sumb_d_':

mpi.f90:(.text+0xbc): undefined reference to `mpi_allreduce_'

mpi.f90:(.text+0x219): undefined reference to `mpi_abort_'

mpi.o: In function `m_sum_d_':

mpi.f90:(.text+0x30d): undefined reference to

`mpi_allreduce_'

mpi.f90:(.text+0x46a): undefined reference to `mpi_abort_'

mpi.o: In function `m_sumf_d_':

mpi.f90:(.text+0xade): undefined reference to

`mpi_allreduce_'

mpi.f90:(.text+0xc06): undefined reference to `mpi_abort_'

mpi.o: In function `m_alltoall_d_':

mpi.f90:(.text+0xf0a): undefined reference to `mpi_irecv_'

mpi.f90:(.text+0xfb5): undefined reference to `mpi_isend_'

mpi.f90:(.text+0x1041): undefined reference to `mpi_waitall_'

mpi.f90:(.text+0x10ec): undefined reference to `mpi_abort_'

mpi.f90:(.text+0x1180): undefined reference to `mpi_abort_'

mpi.f90:(.text+0x121c): undefined reference to `mpi_abort_'

mpi.o: In function `m_sum_z_':

mpi.f90:(.text+0x1301): undefined reference to

`mpi_allreduce_'

mpi.f90:(.text+0x13de): undefined reference to `mpi_abort_'

mpi.o: In function `m_sumf_z_':

mpi.f90:(.text+0x1ac3): undefined reference to

`mpi_allreduce_'

mpi.f90:(.text+0x1beb): undefined reference to `mpi_abort_'

mpi.o: In function `m_alltoall_wait_':

mpi.f90:(.text+0x1db9): undefined reference to `mpi_waitall_'

mpi.f90:(.text+0x1de5): undefined reference to `mpi_waitall_'

mpi.f90:(.text+0x1e7a): undefined reference to `mpi_abort_'

mpi.f90:(.text+0x1f05): undefined reference to `mpi_abort_'

mpi.o: In function `m_alltoall_d_async_':

.

.

.mpi.f90:(.text+0x5704): undefined reference to `mpi_abort_'

paw.o: In function `paw_mp_rd_rho_paw_':

paw.f90:(.text+0x18869): undefined reference to

`mpi_barrier_'

electron.o: In function `elmin_':

electron.f90:(.text+0x535): undefined reference to

`mpi_barrier_'

fftmpi_map.o: In function `mapset_':

fftmpi_map.f90:(.text+0x3165): undefined reference to

`mpi_barrier_'

make: *** [vasp] Error 1

把编译器改成mpif77或mpif90重新编译即可