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nanost

木虫 (知名作家)

Dr.

应助: 35 (小学生)
金币: 4695.6
散金: 228
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在线: 1195.5小时
虫号: 195830
注册: 2006-02-23
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专业: 无机合成和制备化学

[求助] VASP安装求助已有1人参与

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

木虫 (知名作家)

Dr.

应助: 35 (小学生)
金币: 4695.6
散金: 228
红花: 18
帖子: 5211
在线: 1195.5小时
虫号: 195830
注册: 2006-02-23
性别: GG
专业: 无机合成和制备化学

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)