vasp编译

chenzuhuaking

系统：CentOS6.5
编译器：ifort2011.6.233
并行环境： openmpi1.4.4

vasp版本 ：vasp5.2.11
fftw库：3.3.4

我的问题是：
1. 我需要安装mkl数学库么？但是 我查了下 mkl 显示如附图，不知ifort是否自带了mkl数据库？


2.编译vasPlib时 出下如下问题 不知是为何？


附上我的 makefile：

[Make] 纯文本查看 复制代码

.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for Portlan

d Group F90/HPF compiler
# the makefile was tested only under Linux on Intel platforms
# however it might work on other platforms as well
#
# this release of vasp.4.lib contains lapack v2.0
# this can be compiled with pgf90 compiler if the option -O1 is used
#

# Mind: one user reported that he had to copy preclib.F diolib.F
#  dlexlib.F and drdatab.F to the directory vasp.4.4, compile the files
#  there and link them directly  into vasp
#  for no obvious reason these files could not be linked from the library
#
#-----------------------------------------------------------------------

# C-preprocessor
CPP     = gcc -E -P -C

 $*.F >$*.f
FC=ifort

CFLAGS = -O
FFLAGS = -O0 -FI
FREE   =  -FR

DOBJ =  preclib.o timing_.o derrf_.o dclock_.o  diolib.o dlexlib.o drdatab.o

#-----------------------------
------------------------------------------
# general rules
#-----------------------------------------------------------------------

libdmy.a: $(DOBJ) lapack

_double.o linpack_double.o lapack_atlas.o
        -rm libdmy.a
        ar vq libdmy.a $(DOBJ)

# files which do not require autodouble 
lapack_min.o: lapack_min.f
        $(FC) $(FFLAGS) $(NOFREE) -c lapack_min.f
lapack_double.o: lapack_d

ouble.f
        $(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f
lapack_single.o: lapack_single.f
        $(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f
lapack_atlas.o: lapack_atlas.f
        $(FC) $(FFLAGS) $(NOFREE) -c lapack_atlas.f
linpack_double.o: linpack_double.f
        $(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f
linpack_single.o: linpack_single.f

        $(FC) $(FFLAGS) $(NOFRE

E) -c linpack_single.f

.c.o:
        $(CC) $(CFLAGS) -c $*.c

.F.o:
        $(CPP) 
        $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f
.F.f:
        $(CPP) 
.f.o:
        $(FC) $(FFLAGS) $(FRE

E) $(INCS) -c $*.f

请高人指教下 谢谢.

楚香饭

你是否没有安装 gfortran ？