VASP.4.6 目錄下，make以后，出現(xiàn)以下錯(cuò)誤：
vsc30587@login1:~/vasp/vasp.4.6> make
mpiifort -I/apps/bern/intel/ictce/3.2.1.015/mkl/10.2.0.013/include/fftw –FR –lower_case -c -o smart_allocate.o smart_allocate.f
: error #5149: Illegal character in statement label field [M]
: error #5149: Illegal character in statement label field [O]
: error #5149: Illegal character in statement label field [D]
: error #5149: Illegal character in statement label field [U]
: error #5149: Illegal character in statement label field [L]
: error #5118: First statement in file must not be continued
smart_allocate.f(46): error #5149: Illegal character in statement label field [U]
USE prec
--^
smart_allocate.f(46): error #5149: Illegal character in statement label field [S]
USE prec
---^
smart_allocate.f(46): error #5149: Illegal character in statement label field [E]
USE prec
----^
smart_allocate.f(45): error #5082: Syntax error, found END-OF-STATEMENT when expecting one of: ( %% : . = =>
MODULE smart_allocate
---------------------^
smart_allocate.f(47): error #5149: Illegal character in statement label field [I]
IMPLICIT NONE
--^
smart_allocate.f(47): error #5149: Illegal character in statement label field [M]
IMPLICIT NONE
---^
smart_allocate.f(47): error #5149: Illegal character in statement label field [P]
IMPLICIT NONE
----^
smart_allocate.f(48): error #5149: Illegal character in statement label field [C]
CONTAINS
--^
smart_allocate.f(48): error #5149: Illegal character in statement label field [O]
CONTAINS
---^
smart_allocate.f(48): error #5149: Illegal character in statement label field [N]
CONTAINS
----^
smart_allocate.f(50): error #5149: Illegal character in statement label field [S]
SUBROUTINE SMART_ALLOCATE_REAL(A,N)
--^
smart_allocate.f(50): error #5149: Illegal character in statement label field [U]
SUBROUTINE SMART_ALLOCATE_REAL(A,N)
---^
smart_allocate.f(50): error #5149: Illegal character in statement label field [B]
SUBROUTINE SMART_ALLOCATE_REAL(A,N)
----^
smart_allocate.f(51): error #5149: Illegal character in statement label field [R]
REAL(q),POINTER :: A(
----^
smart_allocate.f(52): error #5149: Illegal character in statement label field [I]
INTEGER N
----^
smart_allocate.f(54): error #5149: Illegal character in statement label field [I]
IF (ASSOCIATED(A)) THEN
----^
smart_allocate.f(51): error #5082: Syntax error, found IDENTIFIER 'AL' when expecting one of: ( %% . = =>
REAL(q),POINTER :: A(
------^
smart_allocate.f(52): error #5082: Syntax error, found IDENTIFIER 'TEGERN' when expecting one of: ( * ) :: , ; + . - %% (/ [ : ] /) . ' ** / ...
INTEGER N
------^
smart_allocate.f(54): error #5082: Syntax error, found IDENTIFIER 'THEN' when expecting one of: ( * ) :: , ; + . - %% (/ [ : ] /) . ' ** / ...
IF (ASSOCIATED(A)) THEN
-----------------------^
smart_allocate.f(58): error #5149: Illegal character in statement label field [E]
ENDIF
----^
smart_allocate.f(59): error #5149: Illegal character in statement label field [I]
IF (.NOT. ASSOCIATED(A)) THEN
----^
(60): catastrophic error: Too many errors, exiting
compilation aborted for smart_allocate.f (code 1)
make: *** [smart_allocate.o] 錯(cuò)誤 1
.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
#-----------------------------------------------------------------------
# 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
#
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)
#-----------------------------------------------------------------------
#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
#-----------------------------------------------------------------------
FFLAGS= -I/apps/bern/intel/ictce/3.2.1.015/mkl/10.2.0.013/include/fftw –FR –lower_case
#-----------------------------------------------------------------------
# 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
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
#-----------------------------------------------------------------------
#=======================================================================
# 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 = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
# -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
# -DMPI_BLOCK=500 \
## -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
makeparam$(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
# 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
#-----------------------------------------------------------------------
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