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hdh912

金虫 (正式写手)

应助: 0 (幼儿园)
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虫号: 387166
注册: 2007-05-30
性别: GG
专业: 凝聚态物性I:结构、力学和

[交流] 【求助】【求助】请编译VASP的过程中出现了问题，请高手帮忙

编译过程中出现错误“makefile:289: 警告：忽略关于目标“xcgrad.o”的旧命令
./preprocess xcgrad.f -DHOST=\"LinuxPgi\" -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
pgf90 -FR -lowercase -O1 -c xcgrad.f
pgf90-Error-Unknown switch: -FR
make: *** [xcgrad.o] 错误 1 ”

不甚感谢，都搞了好多天了。
makefile
1.    --------------------------------------------------------
2.    .SUFFIXES: .inc .f .f90 .F
3.    #------------------------------------------------------
4.    # Makefile for Portland Group F90/HPF compiler release 3.0-1, 3.1
5.    # and release 1.7
6.    # (http://www.pgroup.com/ & ftp://ftp.pgroup.com/x86/, you need
7.    # to order the HPF/F90 suite)
8.    # we have found no noticable performance differences between
9.    # any of the releases, even Athlon or PIII optimisation does
10.    # not seem to improve performance
11.    #
12.    # The makefile was tested only under Linux on Intel platforms
13.    # (Suse X,X)
14.    #
15.    # it might be required to change some of library pathes, since
16.    # LINUX installation vary a lot
17.    # Hence check ***ALL**** options in this makefile very carefully
18.    #------------------------------------------------------
19.    #
20.    # Mind that some Linux distributions (Suse 6.1) have a bug in
21.    # libm causing small errors in the error-function (total energy
22.    # is therefore wrong by about 1meV/atom). The recommended
23.    # solution is to update libc.
24.    #
25.    # Mind that some Linux distributions (Suse 6.1) have a bug in
26.    # libm causing small errors in the error-function (total energy
27.    # is therefore wrong by about 1meV/atom). The recommended
28.    # solution is to update libc.
29.    #
30.    # BLAS must be installed on the machine
31.    # there are several options:
32.    # 1) very slow but works:
33.    # retrieve the lapackage from ftp.netlib.org
34.    # and compile the blas routines (BLAS/SRC directory)
35.    # please use g77 or f77 for the compilation. When I tried to
36.    # use pgf77 or pgf90 for BLAS, VASP hang up when calling
37.    # ZHEEV (however this was with lapack 1.1 now I use lapack 2.0)
38.    # 2) most desirable: get an optimized BLAS
39.    # for a list of optimized BLAS try
40.    # http://www.kachinatech.com/~hjjou/scilib/opt_blas.html
41.    #
42.    # the two most reliable packages around are presently:
43.    # 3a) Intels own optimised BLAS (PIII, P4, Itanium)
44.    # http://developer.intel.com/software/products/mkl/
45.    # this is really excellent when you use Intel CPU's
46.    #
47.    # 3b) or obtain the atlas based BLAS routines
48.    # http://math-atlas.sourceforge.net/
49.    # you certainly need atlas on the Athlon, since the mkl
50.    # routines are not optimal on the Athlon.
51.    #
52.    #-------------------------------------------------------
53.
54.    # all CPP processed fortran files have the extension .f
55.    SUFFIX=.f
56.
57.    #-------------------------------------------------------
58.    # fortran compiler and linker
59.    #-------------------------------------------------------
60.    FC=pgf90
61.    # fortran linker
62.    FCL=$(FC)
63.
64.
65.    #--------------------------------------------------------
66.    # whereis CPP ?? (I need CPP, can't use gcc with proper options)
67.    # that's the location of gcc for SUSE 5.3
68.    #
69.    # CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
70.    #
71.    # that's probably the right line for some Red Hat distribution:
72.    #
73.    # CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
74.    #
75.    # SUSE 6.X, maybe some Red Hat distributions:
76.
77.    CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
78.
79.    #--------------------------------------------------------
80.    # possible options for CPP:
81.    # possible options for CPP:
82.    # NGXhalf charge density reduced in X direction
83.    # wNGXhalf gamma point only reduced in X direction
84.    # avoidalloc avoid ALLOCATE if possible
85.    # IFC work around some IFC bugs
86.    # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000 P4
87.    # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (usually faster)
88.    # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (faster on P4)
89.    # **** definitely use -DRACCMU_DGEMV if you use the mkl library
90.    #--------------------------------------------------------
91.
92.    CPP = $(CPP_) -DHOST=\"LinuxPgi\" \
93.    -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
94.    -DRPROMU_DGEMV
95.
96.    #--------------------------------------------------------
97.    # general fortran flags (there must a trailing blank on this line)
98.    # the -Mx,119,0x200000 is required if you use older pgf90 versions
99.    # on a more recent LINUX installation
100.    # the option will not do any harm on other 3.X pgf90 distributions
101.    #--------------------------------------------------------
102.
103.    FFLAGS = -Mfree -Mx,119,0x200000
104.
105.    #--------------------------------------------------------
106.    # optimization,
107.    # we have tested whether higher optimisation improves
108.    # the performance, and found no improvements with -O3-5 or -fast
109.    # (even on Athlon system, Athlon specific optimistation worsens performance)
110.    #--------------------------------------------------------
111.
112.    OFLAG = -O2 -tp core2-64
113.
114.    OFLAG_HIGH = $(OFLAG)
115.    OBJ_HIGH =
116.    OBJ_NOOPT =
117.    DEBUG = -g -O0
118.    INLINE = $(OFLAG)
119.
120.
121.    #--------------------------------------------------------
122.    # the following lines specify the position of BLAS and LAPACK
123.    # what you chose is very system dependent
124.    # P4: VASP works fastest with Intels mkl performance library
125.    # Athlon: Atlas based BLAS are presently the fastest
126.    # P3: no clue
127.    #--------------------------------------------------------
128.
129.    # Atlas based libraries
130.    ATLASHOME=/home/urname/LIB/atlas/Linux_P4SSE2/lib
131.    BLAS= -L$(ATLASHOME) -lf77blas -latlas
132.
133.    # use specific libraries (default library path points to other libraries)
134.    #BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a
135.
136.    # use the mkl Intel libraries for p4 (www.intel.com)
137.    #BLAS=-L/home/urname/SRC/VASP/mkl/8.0.1/lib/32 -lmkl_p4 -lpthread
138.
139.    # LAPACK, simplest use vasp.4.lib/lapack_double
140.    LAPACK= ../vasp.4.lib/lapack_double.o
141.
142.    # use atlas optimized part of lapack
143.    #LAPACK= ../vasp.4.lib/lapack_atlas.o -llapack -lcblas
144.
145.    # use the mkl Intel lapack
146.    #LAPACK=-L/home/urname/SRC/VASP/mkl/8.0.1/lib/32 -lmkl_lapack
147.
148.
149.    #---------------------------------------------------------
150.
151.    LIB = -L../vasp.4.lib -ldmy \
152.    ../vasp.4.lib/linpack_double.o $(LAPACK) \
153.    $(BLAS)
154.
155.    # options for linking (none required)
156.    LINK =
157.
158.    #----------------------------------------------------------
159.    # fft libraries:
160.    # VASP.4.5 can use FFTW (http://www.fftw.org)
161.    # since the FFTW is very slow for radices 2^n the fft3dlib is used
162.    # in these cases
163.    # if you use fftw3d you need to insert -lfftw in the LIB line as well
164.    # please do not send us any querries reltated to FFTW (no support)
165.    # if it fails, use fft3dlib
166.    #-----------------------------------------------------------
167.
168.    FFT3D = fft3dfurth.o fft3dlib.o
169.    #FFT3D = fftw3d+furth.o fft3dlib.o
170.
171.
172.    #==========================================================
173.    # MPI section, uncomment the following lines
174.    #
175.    # one comment for users of mpich or lam:
176.    # You must *not* compile mpi with g77/f77, because f77/g77
177.    # appends *two* underscores to symbols that contain already an
178.    # underscore (i.e. MPI_SEND becomes mpi_send__). The pgf90
179.    # compiler however appends only one underscore.
180.    # Precompiled mpi version will also not work !!!
181.    #
182.    # We found that mpich.1.2.1 and lam-6.5.X are stable
183.    # mpich.1.2.1 was configured with
184.    # ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000" \
185.    # -f90="pgf90 -Mx,119,0x200000" \
186.    # --without-romio --without-mpe -opt=-O \
187.    #
188.    # lam was configured with the line
189.    # ./configure -prefix /usr/local/lam-6.5.X --with-cflags=-O -with-fc=pgf90 \
190.    # --with-f77flags=-O --without-romio
191.    #
192.    # lam was generally faster and we found an average communication
193.    # band with of roughly 160 MBit/s (full duplex)
194.    #
195.    # please note that you might be able to use a lam or mpich version
196.    # compiled with f77/g77, but then you need to add the following
197.    # options: -Msecond_underscore (compilation) and -g77libs (linking)
198.    #
199.    # !!! Please do not send me any queries on how to install MPI, I will
200.    # certainly not answer them !!!!
201.    #===========================================================
202.    #-----------------------------------------------------------
203.    # fortran linker for mpi: if you use LAM and compiled it with the options
204.    # suggested above, you can use the following lines
205.    #-----------------------------------------------------------
206.
207.
208.    #FC=mpif77
209.    #FCL=$(FC)
210.
211.    #----------------------------------------------------------
212.    # additional options for CPP in parallel version (see also above):
213.    # NGZhalf charge density reduced in Z direction
214.    # wNGZhalf gamma point only reduced in Z direction
215.    # scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)
216.    #-----------------------------------------------------------
217.
218.    #CPP = $(CPP_) -DMPI -DHOST=\"LinuxPgi\" \
219.    # -Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
220.
221.    #----------------------------------------------------------
222.    # location of SCALAPACK
223.    # if you do not use SCALAPACK simply uncomment the line SCA
224.    #----------------------------------------------------------
225.
226.    BLACS=/usr/local/BLACS_lam
227.    SCA_= /usr/local/SCALAPACK_lam
228.
229.    SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.a \
230.    $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
231.
232.    SCA=
233.
234.    #----------------------------------------------------------
235.    # libraries for mpi
236.    #----------------------------------------------------------
237.
238.    #LIB = -L../vasp.4.lib -ldmy \
239.    # ../vasp.4.lib/linpack_double.o $(LAPACK) \
240.    # $(SCA) $(BLAS)
241.
242.    # FFT: only option fftmpi.o with fft3dlib of Juergen Furthmueller
243.
244.    #FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o
245.
246.    #----------------------------------------------------------
247.    # general rules and compile lines
248.    #----------------------------------------------------------
249.    BASIC= symmetry.o symlib.o lattlib.o random.o
250.
251.    SOURCE= base.o mpi.o smart_allocate.o xml.o \
252.    constant.o jacobi.o main_mpi.o scala.o \
253.    asa.o lattice.o poscar.o ini.o setex.o radial.o \
254.    pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o $(BASIC) \
255.    nonl.o nonlr.o dfast.o choleski2.o \
256.    mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o \
257.    metagga.o constrmag.o pot.o cl_shift.o force.o dos.o elf.o \
258.    tet.o hamil.o steep.o \
259.    chain.o dyna.o relativistic.o LDApU.o sphpro.o paw.o us.o \
260.    ebs.o wavpre.o wavpre_noio.o broyden.o \
261.    dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
262.    brent.o stufak.o fileio.o opergrid.o stepver.o \
263.    dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o \
264.    edtest.o electron.o shm.o pardens.o paircorrection.o \
265.    optics.o constr_cell_relax.o stm.o finite_diff.o \
266.    elpol.o setlocalpp.o
267.
268.    INC=
269.
270.    vasp: $(SOURCE) $(FFT3D) $(INC) main.o
271.    rm -f vasp
272.    $(FCL) -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB)
273.    makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
274.    $(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
275.    zgemmtest: zgemmtest.o base.o random.o $(INC)
276.    $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
277.    dgemmtest: dgemmtest.o base.o random.o $(INC)
278.    $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
279.    ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
280.    $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
281.    kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
282.    $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)
283.
284.    clean:
285.    -rm -f *.g *.f *.o *.L *.mod ; touch *.F
286.
287.    main.o: main$(SUFFIX)
288.    $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)
289.    xcgrad.o: xcgrad$(SUFFIX)
290.    $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)
291.    xcspin.o: xcspin$(SUFFIX)
292.    $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)
293.
294.    makeparam.o: makeparam$(SUFFIX)
295.    $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)
296.
297.    makeparam$(SUFFIX): makeparam.F main.F
298.    #
299.    # MIND: I do not have a full dependency list for the include
300.    # and MODULES: here are only the minimal basic dependencies
301.    # if one strucuture is changed then touch_dep must be called
302.    # with the corresponding name of the structure
303.    #
304.    base.o: base.inc base.F
305.    mgrid.o: mgrid.inc mgrid.F
306.    constant.o: constant.inc constant.F
307.    lattice.o: lattice.inc lattice.F
308.    setex.o: setexm.inc setex.F
309.    pseudo.o: pseudo.inc pseudo.F
310.    poscar.o: poscar.inc poscar.F
311.    mkpoints.o: mkpoints.inc mkpoints.F
312.    wave.o: wave.inc wave.F
313.    nonl.o: nonl.inc nonl.F
314.    nonlr.o: nonlr.inc nonlr.F
315.
316.    $(OBJ_HIGH):
317.    $(CPP)
318.    $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
319.    $(OBJ_NOOPT):
320.    $(CPP)
321.    $(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)
322.
323.    fft3dlib_f77.o: fft3dlib_f77.F
324.    $(CPP)
325.    $(F77) $(FFLAGS_F77) -c $*$(SUFFIX)
326.
327.    .F.o:
328.    $(CPP)
329.    $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
330.    .F$(SUFFIX):
331.    $(CPP)
332.    $(SUFFIX).o:

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