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nanost木虫 (知名作家)
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VASP安装求助 已有1人参与
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本人笔记本安装vasp出现以下问题，采用ifort2015编译器 $ make ./preprocess <base.F | /usr/bin/cpp -P -C -traditional >base.f90 -DHOST=\"LinuxIFC\" -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf ifort -FR -lowercase -assume byterecl -O3 -c base.f90 ifort: command line remark #10148: option '-lowercase' not supported base.f90(1): error #5082: Syntax error, found '/' when expecting one of: <LABEL> <END-OF-STATEMENT> ; BLOCK PROGRAM BLOCKDATA MODULE INTEGER REAL COMPLEX ... /* Copyright (C) 1991-2014 Free Software Foundation, Inc. ^ base.f90(16): error #5145: Invalid blank/tab <http://www.gnu.org/licenses/>. */ ----------------------------------^ base.f90(20): error #5145: Invalid blank/tab include it implicitly at the start of every compilation. It must -----------------------------------------------------------^ base.f90(27): error #5120: Unterminated character constant /* glibc's intent is to support the IEC 559 math functionality, real --------^ base.f90(27): error #5144: Invalid character_kind_parameter. No underscore /* glibc's intent is to support the IEC 559 math functionality, real --------------------------------------------------------------------^ base.f90(28): error #5145: Invalid blank/tab and complex. If the GCC (4.9 and later) predefined macros ---------------^ base.f90(30): error #5277: Syntax error, found ',' following statement keyword whether the overall intent is to support these features; otherwise, ----------------------------------------------------------------------^ base.f90(32): error #5145: Invalid blank/tab define these macros by default. */ ----------------------------------^ base.f90(36): error #5143: Missing mandatory separating blank /* wchar_t uses ISO/IEC 10646 (2nd ed., published 2011-03-15) / --------------------------------^ base.f90(37): error #5145: Invalid blank/tab Unicode 6.0. */ ---------------^ base.f90(39): error #5145: Invalid blank/tab /* We do not support C11 <threads.h>. */ -------------------------------------^ base.f90(1): catastrophic error: Could not recover from previous syntax error compilation aborted for base.f90 (code 1) makefile:306: recipe for target 'base.o' failed make: *** [base.o] Error 1 wjx@wjx-G480:~/vasp/vasp.5.2$ make ./preprocess <base.F | /usr/bin/cpp -P -C -traditional >base.f90 -DHOST=\"LinuxIFC\" -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf ifort -FR -lowercase -assume byterecl -O3 -c base.f90 ifort: command line remark #10148: option '-lowercase' not supported base.f90(1): error #5082: Syntax error, found '/' when expecting one of: <LABEL> <END-OF-STATEMENT> ; BLOCK PROGRAM BLOCKDATA MODULE INTEGER REAL COMPLEX ... /* Copyright (C) 1991-2014 Free Software Foundation, Inc. ^ base.f90(16): error #5145: Invalid blank/tab <http://www.gnu.org/licenses/>. */ ----------------------------------^ base.f90(20): error #5145: Invalid blank/tab include it implicitly at the start of every compilation. It must -----------------------------------------------------------^ base.f90(27): error #5120: Unterminated character constant /* glibc's intent is to support the IEC 559 math functionality, real --------^ base.f90(27): error #5144: Invalid character_kind_parameter. No underscore /* glibc's intent is to support the IEC 559 math functionality, real --------------------------------------------------------------------^ base.f90(28): error #5145: Invalid blank/tab and complex. If the GCC (4.9 and later) predefined macros ---------------^ base.f90(30): error #5277: Syntax error, found ',' following statement keyword whether the overall intent is to support these features; otherwise, ----------------------------------------------------------------------^ base.f90(32): error #5145: Invalid blank/tab define these macros by default. */ ----------------------------------^ base.f90(36): error #5143: Missing mandatory separating blank /* wchar_t uses ISO/IEC 10646 (2nd ed., published 2011-03-15) / --------------------------------^ base.f90(37): error #5145: Invalid blank/tab Unicode 6.0. */ ---------------^ base.f90(39): error #5145: Invalid blank/tab /* We do not support C11 <threads.h>. */ -------------------------------------^ base.f90(1): catastrophic error: Could not recover from previous syntax error compilation aborted for base.f90 (code 1) makefile:306: recipe for target 'base.o' failed make: *** [base.o] Error 1 wjx@wjx-G480:~/vasp/vasp.5.2$ make ./preprocess <base.F | /usr/bin/cpp -P -C -traditional >base.f90 -DHOST=\"LinuxIFC\" -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf ifort -FR -lowercase -assume byterecl -O3 -c base.f90 ifort: command line remark #10148: option '-lowercase' not supported base.f90(1): error #5082: Syntax error, found '/' when expecting one of: <LABEL> <END-OF-STATEMENT> ; BLOCK PROGRAM BLOCKDATA MODULE INTEGER REAL COMPLEX ... /* Copyright (C) 1991-2014 Free Software Foundation, Inc. ^ base.f90(16): error #5145: Invalid blank/tab <http://www.gnu.org/licenses/>. */ ----------------------------------^ base.f90(20): error #5145: Invalid blank/tab include it implicitly at the start of every compilation. It must -----------------------------------------------------------^ base.f90(27): error #5120: Unterminated character constant /* glibc's intent is to support the IEC 559 math functionality, real --------^ base.f90(27): error #5144: Invalid character_kind_parameter. No underscore /* glibc's intent is to support the IEC 559 math functionality, real --------------------------------------------------------------------^ base.f90(28): error #5145: Invalid blank/tab and complex. If the GCC (4.9 and later) predefined macros ---------------^ base.f90(30): error #5277: Syntax error, found ',' following statement keyword whether the overall intent is to support these features; otherwise, ----------------------------------------------------------------------^ base.f90(32): error #5145: Invalid blank/tab define these macros by default. */ ----------------------------------^ base.f90(36): error #5143: Missing mandatory separating blank /* wchar_t uses ISO/IEC 10646 (2nd ed., published 2011-03-15) / --------------------------------^ base.f90(37): error #5145: Invalid blank/tab Unicode 6.0. */ ---------------^ base.f90(39): error #5145: Invalid blank/tab /* We do not support C11 <threads.h>. */ -------------------------------------^ base.f90(1): catastrophic error: Could not recover from previous syntax error compilation aborted for base.f90 (code 1) makefile:306: recipe for target 'base.o' failed make: *** [base.o] Error 1 wjx@wjx-G480:~/vasp/vasp.5.2$ |
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nanost
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makefile文件 .SUFFIXES: .inc .f .f90 .F #----------------------------------------------------------------------- # Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron # bases systems # we recommend this makefile for both Intel as well as AMD systems # for AMD based systems appropriate BLAS and fftw libraries are # however mandatory (whereas they are optional for Intel platforms) # # The makefile was tested only under Linux on Intel and AMD platforms # the following compiler versions have been tested: # - ifc.7.1 works stable somewhat slow but reliably # - ifc.8.1 fails to compile the code properly # - ifc.9.1 recommended (both for 32 and 64 bit) # - ifc.10.1 partially recommended (both for 32 and 64 bit) # tested build 20080312 Package ID: l_fc_p_10.1.015 # the gamma only mpi version can not be compiles # using ifc.10.1 # # 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) more desirable: get an optimized BLAS # # the two most reliable packages around are presently: # 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium) # http://developer.intel.com/software/products/mkl/ # this is really excellent, if you use Intel CPU's # # 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD, # around 30 GFlops on Quad core) # Kazushige Goto's BLAS # http://www.cs.utexas.edu/users/kgoto/signup_first.html # http://www.tacc.utexas.edu/resources/software/ # #----------------------------------------------------------------------- # 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 # PGF90 work around some for some PGF90 / IFC bugs # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD # 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 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \ # -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # general fortran flags (there must a trailing blank on this line) # byterecl is strictly required for ifc, since otherwise # the WAVECAR file becomes huge #----------------------------------------------------------------------- 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 #----------------------------------------------------------------------- # ifc.9.1, ifc.10.1 recommended OFLAG=-O3 OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -FR -O0 INLINE = $(OFLAG) #----------------------------------------------------------------------- # the following lines specify the position of BLAS and LAPACK # VASP works fastest with the libgoto library # so that's what we recommend #----------------------------------------------------------------------- # mkl.10.0 # set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines BLAS=-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lpthread -lmkl_core # even faster for VASP Kazushige Goto's BLAS # http://www.cs.utexas.edu/users/kgoto/signup_first.html # parallel goto version requires sometimes -libverbs #BLAS= /opt/libs/libgoto/libgoto.so # LAPACK, simplest use vasp.5.lib/lapack_double #LAPACK= ../vasp.5.lib/lapack_double.o # use the mkl Intel lapack LAPACK=-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lpthread -lmkl_core -lmkl_lapack95_lp64 #----------------------------------------------------------------------- LIB = -L../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o $(LAPACK) \ $(BLAS) # options for linking, nothing is required (usually) LINK = #----------------------------------------------------------------------- # fft libraries: # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org) # since this version is faster on P4 machines, we recommend to use it #----------------------------------------------------------------------- FFT3D = fft3dfurth.o fft3dlib.o /opt/fftw/lib/libfftw3.a # alternatively: fftw.3.1.X is slighly faster and should be used if available #FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a #======================================================================= # MPI section, uncomment the following lines until # general rules and compile lines # presently we recommend OPENMPI, since it seems to offer better # performance than lam or mpich # # !!! Please do not send me any queries on how to install MPI, I will # certainly not answer them !!!! #======================================================================= #----------------------------------------------------------------------- # fortran linker for mpi #----------------------------------------------------------------------- #FC=mpif77 #FCL=$(FC) |
2楼2015-02-03 23:28:42
nanost
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3楼2015-02-03 23:29:11
ifmc1234
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4楼2015-05-29 20:41:59
ifmc1234
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5楼2015-05-30 15:32:49
