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专业: 理论和计算化学

[求助] 紧急求助---VASP.5.2编译已有1人参与

我的系统是linux redhat5.6，已成功安装了ifort，openmpi，fftw，最后安装vasp5.2.12时编译总是通过不了，出现以下错误：
ifort: command line remark #10010: option '-lowercase' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line error: Unrecognized keyword 'bytered' for option '-assume'
make: *** [fftmpi.o] 错误 1
现将我的makefile粘贴如下，请高手予以指点！
.SUFFIXES: .inc .f .f90 .F
   2 #-----------------------------------------------------------------------
   3 # Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
   4 # bases systems
   5 # we recommend this makefile for both Intel as well as AMD systems
   6 # for AMD based systems appropriate BLAS and fftw libraries are
   7 # however mandatory (whereas they are optional for Intel platforms)
   8 #
   9 # The makefile was tested only under Linux on Intel and AMD platforms
   10 # the following compiler versions have been tested:
   11 #  - ifc.7.1  works stable somewhat slow but reliably
   12 #  - ifc.8.1  fails to compile the code properly
   13 #  - ifc.9.1  recommended (both for 32 and 64 bit)
   14 #  - ifc.10.1 partially recommended (both for 32 and 64 bit)
   15 #          tested build 20080312 Package ID: l_fc_p_10.1.015
   16 #          the gamma only mpi version can not be compiles
   17 #          using ifc.10.1
   18 #
   19 # it might be required to change some of library pathes, since
   20 # LINUX installation vary a lot
   21 # Hence check ***ALL*** options in this makefile very carefully
   22 #-----------------------------------------------------------------------
   23 #
24# BLAS must be installed on the machine
   25 # there are several options:
   26 # 1) very slow but works:
   27 # retrieve the lapackage from ftp.netlib.org
   28 # and compile the blas routines (BLAS/SRC directory)
   29 # please use g77 or f77 for the compilation. When I tried to
   30 # use pgf77 or pgf90 for BLAS, VASP hang up when calling
   31 # ZHEEV  (however this was with lapack 1.1 now I use lapack 2.0)
   32 # 2) more desirable: get an optimized BLAS
   33 #
   34 # the two most reliable packages around are presently:
   35 # 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)
   36 #    http://developer.intel.com/software/products/mkl/
   37 # this is really excellent, if you use Intel CPU's
   38 #
   39 # 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,
   40 #    around 30 GFlops on Quad core)
   41 # Kazushige Goto's BLAS
   42 # http://www.cs.utexas.edu/users/kgoto/signup_first.html
   43 # http://www.tacc.utexas.edu/resources/software/
   44 #
   45 #-----------------------------------------------------------------------
   46
   47 # all CPP processed fortran files have the extension .f90
   48 SUFFIX=.f90
   49
   50 #-----------------------------------------------------------------------
   51 # fortran compiler and linker
   52 #-----------------------------------------------------------------------
   53 FC=ifort
   54 # fortran linker
   55 FCL=$(FC)
   56
   57
   58 #-----------------------------------------------------------------------
   59 # whereis CPP ?? (I need CPP, can't use gcc with proper options)
   60 # that's the location of gcc for SUSE 5.3
   61 #
   62 #  CPP_ =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
   63 #
   64 # that's probably the right line for some Red Hat distribution:
   65 #
   66 #  CPP_ =  /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
   67 #
   68 #  SUSE X.X, maybe some Red Hat distributions:
   69
70 CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX       )
   71 #-----------------------------------------------------------------------
   72 # possible options for CPP:
   73 # NGXhalf          charge density reduced in X direction
   74 # wNGXhalf          gamma point only reduced in X direction
   75 # avoidalloc       avoid ALLOCATE if possible
   76 # PGF90             work around some for some PGF90 / IFC bugs
   77 # CACHE_SIZE       1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4,       PD
   78 # RPROMU_DGEMV       use DGEMV instead of DGEMM in RPRO (depends on use       d BLAS)
   79 # RACCMU_DGEMV       use DGEMV instead of DGEMM in RACC (depends on use       d BLAS)
   80 # tbdyn                MD package of Tomas  Bucko
   81 #-----------------------------------------------------------------------
   82
   83 CPP    = $(CPP_)  -DHOST=\"LinuxIFC\" \
   84       -Dkind8  -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
   85 #       -DRPROMU_DGEMV  -DRACCMU_DGEMV
   86
   87 #-----------------------------------------------------------------------
   88 # general fortran flags  (there must a trailing blank on this line)
# bytered is strictly required for ifc, since otherwise
   90 # the WAVECAR file becomes huge
   91 #-----------------------------------------------------------------------
   92
   93 FFLAGS =  -FR -lowercase -assume bytered
   94
   95 #-----------------------------------------------------------------------
   96 # optimization
   97 # we have tested whether higher optimisation improves performance
   98 # -axK  SSE1 optimization,  but also generate code executable on all mach.
   99 #    xK improves performance somewhat on XP, and a is required in order
100 #    to run the code on older Athlons as well
101 # -xW SSE2 optimization
102 # -axW  SSE2 optimization,  but also generate code executable on all mach.
103 # -tpp6 P3 optimization
104 # -tpp7 P4 optimization
105 #-----------------------------------------------------------------------
106
107 # ifc.9.1, ifc.10.1 recommended
108 OFLAG=-O3
109
110 OFLAG_HIGH = $(OFLAG)
111 OBJ_HIGH =
112 OBJ_NOOPT =
113 DEBUG  = -FR -O0
114 INLINE = $(OFLAG)
115
116 #-----------------------------------------------------------------------
117 # the following lines specify the position of BLAS  and LAPACK
118 # VASP works fastest with the libgoto library
119 # so that's what we recommend
120 #-----------------------------------------------------------------------
121
122 # mkl.10.0
123 # set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
124 #BLAS=-L/opt/intel/composerxe/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_cor       e -lmkl_sequential -lpthread
125
126 # even faster for VASP Kazushige Goto's BLAS
127 # http://www.cs.utexas.edu/users/kgoto/signup_first.html
128 # parallel goto version requires sometimes -libverbs
129 BLAS= /opt/intel/lib/libgoto/libgoto.so
130
131 # LAPACK, simplest use vasp.5.lib/lapack_double
132 # LAPACK= ../vasp.5.lib/lapack_double.o
133
134 # use the mkl Intel lapack
135 LAPACK=-L/opt/intel/composerxe/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_co    re -lmkl_sequential -lpthread
136
137 #-----------------------------------------------------------------------
138
139 LIB  = -L../vasp.5.lib -ldmy \
140    ../vasp.5.lib/linpack_double.o $(LAPACK) \
141    $(BLAS)
142
143 # options for linking, nothing is required (usually)
144 LINK =
145
146 #-----------------------------------------------------------------------
147 # fft libraries:
148 # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
149 # since this version is faster on P4 machines, we recommend to use it
150 #-----------------------------------------------------------------------
151
152 FFT3D = fft3dfurth.o fft3dlib.o
153
154 # alternatively: fftw.3.1.X is slighly faster and should be used if avai       lable
155 FFT3D = fftw3d.o fft3dlib.o /opt/intel/fftw-3.1.2/lib/libfftw3.a
156
157
158 #=======================================================================
159 # MPI section, uncomment the following lines until
160 # general  rules and compile lines
161 # presently we recommend OPENMPI, since it seems to offer better
162 # performance than lam or mpich
163 #
164 # !!! Please do not send me any queries on how to install MPI, I will
165 # certainly not answer them !!!!
166 #=======================================================================
167 #-----------------------------------------------------------------------
168 # fortran linker for mpi
169 #-----------------------------------------------------------------------
170
171 FC=mpif90
172 FCL=$(FC)
173
174 #-----------------------------------------------------------------------
175 # additional options for CPP in parallel version (see also above):
176 # NGZhalf             charge density reduced in Z direction
177 # wNGZhalf             gamma point only reduced in Z direction
178 # scaLAPACK          use scaLAPACK (usually slower on 100 Mbit Net)
179 # avoidalloc       avoid ALLOCATE if possible
180 # PGF90             work around some for some PGF90 / IFC bugs
181 # CACHE_SIZE       1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4,       PD
182 # RPROMU_DGEMV       use DGEMV instead of DGEMM in RPRO (depends on use       d BLAS)
183 # RACCMU_DGEMV       use DGEMV instead of DGEMM in RACC (depends on use       d BLAS)
184 # tbdyn                MD package of Tomas  Bucko
185 #-----------------------------------------------------------------------
186
187 #-----------------------------------------------------------------------
188
189 CPP = $(CPP_)-DMPI  -DHOST=\"LinuxIFC\" -DIFC \
190    -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
191 #    -DMPI_BLOCK=8000
192 ## -DRPROMU_DGEMV  -DRACCMU_DGEMV
193
194 #-----------------------------------------------------------------------
195 # location of SCALAPACK
196 # if you do not use SCALAPACK simply leave that section commented out
197 #-----------------------------------------------------------------------
198
199 #BLACS=$(HOME)/archives/SCALAPACK/BLACS/
200 #SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK
201
202 #SCA= $(SCA_)/libscalapack.a  \
203 # $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0       .a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
204
205 SCA=
206
207 #-----------------------------------------------------------------------
208 # libraries for mpi
209 #-----------------------------------------------------------------------
210
211 LIB    = -L../vasp.5.lib -ldmy  \
212    ../vasp.5.lib/linpack_double.o $(LAPACK) \
213    $(SCA) $(BLAS)
214
215 # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
216 FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o
217
218 # alternatively: fftw.3.1.X is slighly faster and should be used if avai       lable
219 #FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o  /opt/intel/fftw-3.       1.2/lib/libfftw3.a
220
221 #-----------------------------------------------------------------------
222 # general rules and compile lines
223 #-----------------------------------------------------------------------
224 BASIC= symmetry.o symlib.o lattlib.o  random.o
225
226
227 SOURCE=  base.o    mpi.o    smart_allocate.o    xml.o  \
228       constant.o jacobi.o main_mpi.o  scala.o \
229       asa.o    lattice.o  poscar.o ini.o  mgrid.o  xclib.o  vdw_n       l.o  xclib_grad.o \
230       radial.o pseudo.o gridq.o    ebs.o  \
231       mkpoints.o wave.o    wave_mpi.o  wave_high.o  \
232       $(BASIC) nonl.o    nonlr.o nonl_high.o dfast.o cholesk       i2.o \
233       mix.o    hamil.o xcgrad.o xcspin.o potex1.o potex2.       o  \
234       constrmag.o cl_shift.o relativistic.o LDApU.o \
235       paw_base.o metagga.o  egrad.o pawsym.o pawfock.o  pawlhf.o          rhfatm.o  paw.o \
236       mkpoints_full.o    charge.o Lebedev-Laikov.o  stockholder.       o dipol.o pot.o \
237       dos.o    elf.o    tet.o    tetweight.o hamil_rot.o \
238       steep.o chain.o dyna.o    sphpro.o us.o  core_rel.o \
239       aedens.o wavpre.o wavpre_noio.o broyden.o \
240       dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.       o \
241       brent.o stufak.o fileio.o opergrid.o stepver.o  \
242       chgloc.o fast_aug.o fock.o    mkpoints_change.o sym_grad.o \
243       mymath.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory       .o vdwforcefield.o \
244       hamil_high.o nmr.o pead.o    mlwf.o    subrot.o subrot_s       cf.o \
245       force.o pwlhf.o  gw_model.o optreal.o davidson.o  david_in       ner.o \
246       electron.o rot.o  electron_all.o shm.o pardens.o  paircorrec       tion.o \
247       optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o          \
248       hamil_lr.o rmm-diis_lr.o  subrot_cluster.o subrot_lr.o \
249       lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o       \
250       linear_optics.o linear_response.o \
251       setlocalpp.o  wannier.o electron_OEP.o electron_lhf.o twoelectr       on4o.o \
252       ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_fi       eld.o \
253       ump2.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \
254       rmm-diis_mlr.o  linear_response_NMR.o
255
256 vasp: $(SOURCE) $(FFT3D) $(INC) main.o
257       rm -f vasp
258       $(FCL) -o vasp main.o  $(SOURCE) $(FFT3D) $(LIB) $(LINK)
259 makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
260       $(FCL) -o makeparam  $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LI       B)
261 zgemmtest: zgemmtest.o base.o random.o $(INC)
262       $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
263 dgemmtest: dgemmtest.o base.o random.o $(INC)
264       $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
265 ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3       D) $(INC)
266       $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart       _allocate.o base.o $(FFT3D) $(LIB)
267 kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
268       $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB       )
269
270 clean:
271       -rm -f *.g *.f *.o *.L *.mod ; touch *.F
272
273 main.o: main$(SUFFIX)
274       $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c main$(SUFFIX)
275 xcgrad.o: xcgrad$(SUFFIX)
276       $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcgrad$(SUFFIX)
277 xcspin.o: xcspin$(SUFFIX)
278       $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcspin$(SUFFIX)
279
280 makeparam.o: makeparam$(SUFFIX)
281       $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c makeparam$(SUFFIX)
282
283 makeparam$(SUFFIX): makeparam.F main.F
284 #
285 # MIND: I do not have a full dependency list for the include
286 # and MODULES: here are only the minimal basic dependencies
287 # if one strucuture is changed then touch_dep must be called
288 # with the corresponding name of the structure
289 #
290 base.o: base.inc base.F
291 mgrid.o: mgrid.inc mgrid.F
292 constant.o: constant.inc constant.F
293 lattice.o: lattice.inc lattice.F
294 setex.o: setexm.inc setex.F
295 pseudo.o: pseudo.inc pseudo.F
296 poscar.o: poscar.inc poscar.F
297 mkpoints.o: mkpoints.inc mkpoints.F
298 wave.o: wave.F
299 nonl.o: nonl.inc nonl.F
300 nonlr.o: nonlr.inc nonlr.F
301
302 $(OBJ_HIGH):
303       $(CPP)
304       $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
305 $(OBJ_NOOPT):
306       $(CPP)
307       $(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)
308
309 fft3dlib_f77.o: fft3dlib_f77.F
310       $(CPP)
311       $(F77) $(FFLAGS_F77) -c $*$(SUFFIX)
312
313 .F.o:
314       $(CPP)
315       $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
316 .F$(SUFFIX):
317       $(CPP)
318 $(SUFFIX).o:
319       $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
320
321 # special rules
322 #-----------------------------------------------------------------------
323 # these special rules are cummulative (that is once failed
324 # in one compiler version, stays in the list forever)
325 # -tpp5|6|7 P, PII-PIII, PIV
326 # -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
327 # all other options do no affect the code performance since -O1 is used
328
329 fft3dlib.o : fft3dlib.F
330       $(CPP)
331       $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
332
333 fft3dfurth.o : fft3dfurth.F
334       $(CPP)
335       $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
336
337 radial.o : radial.F
338       $(CPP)
339       $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
340
341 symlib.o : symlib.F
342       $(CPP)
343       $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
344
345 symmetry.o : symmetry.F
346       $(CPP)
347       $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
348
349 wave_mpi.o : wave_mpi.F
350       $(CPP)
351       $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
352
353 wave.o : wave.F
354       $(CPP)
355       $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
356
357 dynbr.o : dynbr.F
358       $(CPP)
359       $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
360
361 asa.o : asa.F
362       $(CPP)
363       $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
364
365 broyden.o : broyden.F
366       $(CPP)
367       $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
368
369 us.o : us.F
370       $(CPP)
371       $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
372
373 LDApU.o : LDApU.F
374       $(CPP)
375       $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
376

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1楼2013-04-12 22:16:51

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

qzhost

木虫 (小有名气)

应助: 10 (幼儿园)
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虫号: 1220081
注册: 2011-03-03

【答案】应助回帖

感谢参与，应助指数 +1

ifort: command line remark #10010: option '-lowercase' is deprecated and will be removed in a future release. See '-help deprecated' 好像ifort 12以后的版本这个命令就不识别了

ifort:error#10236:File not found:fftmpi.f90 这是FFT或者MPI设置错了吧