| 查看: 2350 | 回复: 17 | |||
| 当前主题已经存档。 | |||
dzhijie金虫 (正式写手)
学生
|
[交流]
【求助】VASP安装崩溃
|
||
|
着急的不行了：请大家帮忙阿。(金币放心，不够我补) 我的系统： redhat5.1 AMD OPTERON 8G VASP装机选择如下： vasp.4.6：/tmp/vasp.4.6 vasp.4.lib:/tmp/vasp.4.lib已生成libdmy.a atlas：atlas3.6.0_Linux_HAMMER64SSE2： fortran：/opt/intel/Compiler/11.1/056/bin/ （mpi：/home/x/mpich2/bin为并行准备） vasp.4.6 makefile: .SUFFIXES: .inc .f .f90 .F #---------------------------------- # Makefile for Intel Fortran compiler for Athlon XP 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=$(FC) #------------------------------------- # whereis CPP ?? (I need CPP, can't use gcc with proper options) # that's the location of gcc for SUSE 5.3 # # CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C # # that's probably the right line for some Red Hat distribution: # # CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C # # SUSE X.X, maybe some Red Hat distributions: CPP_ = ./preprocess <$*.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) # for Atlas -DRPROMU_DGEMV is recommended #----------------------------- CPP = $(CPP_) -DHOST=\"LinuxIFC_ath\" \ -Dkind8 -DNGXhalf -DCACHE_SIZE=5000 -DPGF90 -Davoidalloc \ -DRPROMU_DGEMV #------------------------------------ # general fortran flags (there must a trailing blank on this line) #-------------------------------- FFLAGS = -FR -lowercase -assume byterecl #--------------------------------- # 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 -axK -tpp6 OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -FR -O0 INLINE = $(OFLAG) #--------------------------- # the following lines specify the position of BLAS and LAPACK # on Athlon, VASP works fastest with the Atlas library # so that's what I recommend #--------------------- # Atlas based libraries ATLASHOME= $/opt/LinuxHAMMER64SSE22/lib/ BLAS= -L$(ATLASHOME) -lf77blas.a -latlas.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/10.2.2.025/lib/64 -lpthread # even faster Kazushige Goto's BLAS # http://www.cs.utexas.edu/users/kgoto/signup_first.html #BLAS= /opt/libs/libgoto/libgoto_p4_512-r0.6.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= -llibmkl_lapack #-------------------------- LIB = -L../vasp.4.lib -ldmy \ ../vasp.4.lib/linpack_double.o $(LAPACK) \ $(BLAS) # options for linking (for compiler version 6.X, 7.1) nothing is required LINK = -L/opt/intel/Compiler/11.1/056/bin/intel64/ifort -lsvml # compiler version 7.0 generates some vector statments which are located # in the svml library, add the LIBPATH and the library (just in case) #LINK = -L/opt/intel/compiler70/ia32/lib/ -lsvml #---------------------------- # fft libraries: # VASP.4.6 can use fftw.3.0.X (http://www.fftw.org) # since this version is faster on P4 machines, we recommend to use it #------------------------------ FFT3D = fft3dfurth.o fft3dlib.o #FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.0.1/lib/libfftw3.a #================================ # MPI section, uncomment the following lines # # one comment for users of mpich or lam: # You must *not* compile mpi with g77/f77, because f77/g77 # appends *two* underscores to symbols that contain already an # underscore (i.e. MPI_SEND becomes mpi_send__). The pgf90/ifc # compilers however append only one underscore. # Precompiled mpi version will also not work !!! # # We found that mpich.1.2.1 and lam-6.5.X to lam-7.0.4 are stable # mpich.1.2.1 was configured with # ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000" \ # -f90="pgf90 -Mx,119,0x200000" \ # --without-romio --without-mpe -opt=-O \ # # lam was configured with the line # ./configure -prefix /opt/libs/lam-7.0.4 --with-cflags=-O -with-fc=ifc \ # --with-f77flags=-O --without-romio # # please note that you might be able to use a lam or mpich version # compiled with f77/g77, but then you need to add the following # options: -Msecond_underscore (compilation) and -g77libs (linking) # # !!! Please do not send me any queries on how to install MPI, I will # certainly not answer them !!!! #=============================== #------------------------------ # fortran linker for mpi: if you use LAM and compiled it with the options # suggested above, you can use the following line #----------------------------- #FC=mpif77 #FCL=$(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) # 1000 or 2000 are the optimal CACHE_SIZE for the parallel version # and IFC on Athlon XP (gK) #--------------------------- #CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC_ath\" -DIFC \ # -Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \ # -DRPROMU_DGEMV #---------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply uncomment the line SCA #---------------------------- BLACS=$(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= #------------------------------- # 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 /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 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 #-------------------------------------- # -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 -vec_report3 -O1 -prefetch -unroll0 -c $*$(SUFFIX) $(CPP) $(FC) -FR -lowercase -c $*$(SUFFIX) lattlib.o: lattlib.F $(CPP) $(FC) -FR -lowercase -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) us.o : us.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) broyden.o : broyden.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) wave.o : wave.F $(CPP) $(FC) -FR -lowercase -O0 -c $*$(SUFFIX) LDApU.o : LDApU.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) 运行出错： rm -f vasp ifort -o vasp -L/opt/intel/Compiler/11.1/056/bin/intel64/ifort -lsvml 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 fft3dfurth.o fft3dlib.o -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -Lopt/LinuxHAMMER64SSE22/lib/ -lf77blas.a -latlas.a ld: cannot find -lf77blas.a make: *** [vasp] Error 1 |
回复此楼» 猜你喜欢
复试调剂，一志愿郑州大学材料与化工289分
已经有23人回复
-
化学工程与技术专业一志愿哈工程 291分B区 国家级大创负责人 有一作论文
已经有6人回复
-
材料调剂
已经有10人回复
-
314求调剂
已经有12人回复
-
调剂 化学 307
已经有8人回复
-
一志愿211 0703化学 346分求调剂
已经有11人回复
-
086003调剂求助
已经有14人回复
-
085400 328分 求调剂
已经有5人回复
-
083200 初试305分 求调剂
已经有9人回复
-
284求调剂
已经有3人回复
★ ★ ★ ★
dzhijie(金币+2,VIP+0):这个设法不对么？ATLASHOME= $/opt/LinuxHAMMER64SSE22/lib/ 9-26 16:54
zxzj05(金币+2,VIP+0):鼓励讨论！ 9-28 17:27
dzhijie(金币+2,VIP+0):这个设法不对么？ATLASHOME= $/opt/LinuxHAMMER64SSE22/lib/ 9-26 16:54
zxzj05(金币+2,VIP+0):鼓励讨论！ 9-28 17:27
|
BLAS= -L$(ATLASHOME) -lf77blas.a -latlas.a cannot find -lf77blas.a 没有找到， 正确链接你的BLAS 库 可以安装MKL库，或者安装LAPACK（包含blas_linux.a） [ Last edited by hlshi on 2009-9-26 at 16:51 ] |
2楼2009-09-26 16:49:41
3楼2009-09-26 17:00:19
4楼2009-09-26 17:05:30
★ ★ ★
dzhijie(金币+1,VIP+0):看过了，太多 9-27 09:52
zxzj05(金币+2,VIP+0):鼓励讨论！ 9-28 17:28
dzhijie(金币+1,VIP+0):看过了，太多 9-27 09:52
zxzj05(金币+2,VIP+0):鼓励讨论！ 9-28 17:28
|
【讨论】VASP编译方法以及错误汇总 http://muchong.com/bbs/viewthread.php?tid=1354235&fpage=1 |
5楼2009-09-26 17:37:26
dummy1
木虫 (正式写手)
- 应助: 13 (小学生)
- 金币: 5841.7
- 散金: 32
- 红花: 1
- 帖子: 312
- 在线: 295.8小时
- 虫号: 270440
- 注册: 2006-08-06
- 专业: 理论和计算化学
6楼2009-09-26 18:56:59
linggang87
银虫 (小有名气)
- 应助: 4 (幼儿园)
- 金币: 48.4
- 散金: 60
- 红花: 1
- 帖子: 198
- 在线: 108.8小时
- 虫号: 635564
- 注册: 2008-10-24
- 专业: 金属材料的制备科学与跨学
7楼2009-09-26 19:57:48
liangab_234620
木虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1341.2
- 红花: 2
- 帖子: 131
- 在线: 145.5小时
- 虫号: 461188
- 注册: 2007-11-18
- 性别: GG
- 专业: 金属材料的力学行为
8楼2009-09-26 20:11:34
9楼2009-09-28 15:24:38
dzhijie
金虫 (正式写手)
学生
- 应助: 0 (幼儿园)
- 金币: 1119.3
- 散金: 11
- 红花: 3
- 帖子: 303
- 在线: 42.2小时
- 虫号: 659983
- 注册: 2008-11-22
- 专业: 金属非晶态、准晶和纳米晶
|
老大们，ifort不支持“－tp”怎么办，我把makefile里面的—tpp7去掉之后还是不行，错误如下： [root@dawning vasp.4.6]# make ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp6 -c fftw3d.f90 ifort: command line remark #10148: option '-tp' not supported fftw3d.f90(403): error #5102: Cannot open include file 'fftw3.f' include 'fftw3.f' ---------------^ fftw3d.f90(412): error #6404: This name does not have a type, and must have an explicit type. [FFTW_FORWARD] FFTW_FORWARD, FFTW_ESTIMATE) ---------------------------^ fftw3d.f90(412): error #6404: This name does not have a type, and must have an explicit type. [FFTW_ESTIMATE] FFTW_FORWARD, FFTW_ESTIMATE) -----------------------------------------^ fftw3d.f90(416): error #6404: This name does not have a type, and must have an explicit type. [FFTW_BACKWARD] FFTW_BACKWARD, FFTW_ESTIMATE) ---------------------------^ fftw3d.f90(432): error #5102: Cannot open include file 'fftw3.f' include 'fftw3.f' ---------------^ fftw3d.f90(439): error #6404: This name does not have a type, and must have an explicit type. [FFTW_FORWARD] FFTW_FORWARD, FFTW_EXHAUSTIVE) ---------------------------^ fftw3d.f90(439): error #6404: This name does not have a type, and must have an explicit type. [FFTW_EXHAUSTIVE] FFTW_FORWARD, FFTW_EXHAUSTIVE) -----------------------------------------^ fftw3d.f90(443): error #6404: This name does not have a type, and must have an explicit type. [FFTW_BACKWARD] FFTW_BACKWARD, FFTW_EXHAUSTIVE) ---------------------------^ compilation aborted for fftw3d.f90 (code 1) make: *** [fftw3d.o] Error 1 [root@dawning vasp.4.6]# |
10楼2009-10-08 20:48:00
