版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

qlm2001

铁虫 (小有名气)

应助: 3 (幼儿园)
金币: 509.9
散金: 25
帖子: 134
在线: 64.3小时
虫号: 696131
注册: 2009-02-04
性别: MM
专业: 催化化学

[求助] 菜鸟求助 VASP5.2并行安装出错

在其它都准备好后, Makefile编辑完后，运行make后，出现如下错误

----------------------------------------------------------------------------------------------------
lenovo@lenovo:~/vasp/vasp.5.2$ sudo make
[sudo] password for lenovo:
./preprocess base.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf
ifort  -FR -lowercase -assume byterecl  -O3  -c base.f90
make: ifort: Command not found
make: *** [base.o] Error 127

-------------------------------------------------------------------------------------------------------------------
希望高人能够帮忙谢谢了

makefile 如下
======================================================================================
.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/mkl100/lib/em64t -lmkl -lpthread

# 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=  /vasp/vasp.5.2/GotoBLAS2/libgoto2.so

# LAPACK, simplest use vasp.5.lib/lapack_double
LAPACK= ../vasp/vasp.5.lib/lapack_double.o

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack

#-----------------------------------------------------------------------

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

# 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=/opt/bin/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)
#-----------------------------------------------------------------------

#CPP = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
#    -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
#    -DMPI_BLOCK=8000
## -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave that section commented out
#-----------------------------------------------------------------------

#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.5.lib -ldmy  \
#    ../vasp.5.lib/linpack_double.o $(LAPACK) \
#    $(SCA) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o  /opt/fftw/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    xclib.o    xclib_grad.o \
      radial.o pseudo.o mgrid.o gridq.o    ebs.o  \
      mkpoints.o wave.o    wave_mpi.o  wave_high.o  \
      $(BASIC) nonl.o    nonlr.o nonl_high.o dfast.o choleski2.o \
      mix.o    hamil.o xcgrad.o xcspin.o potex1.o potex2.o  \
      metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \
      paw_base.o egrad.o pawsym.o pawfock.o  pawlhf.o paw.o \
      mkpoints_full.o    charge.o dipol.o pot.o  \
      dos.o    elf.o    tet.o    tetweight.o hamil_rot.o \
      steep.o chain.o dyna.o    sphpro.o us.o  core_rel.o \
      aedens.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  \
      chgloc.o fast_aug.o fock.o    mkpoints_change.o sym_grad.o \
      mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
      hamil_high.o nmr.o force.o \
      pead.o    subrot.o subrot_scf.o pwlhf.o  gw_model.o optreal.o davidson.o \
      electron.o rot.o  electron_all.o shm.o pardens.o  paircorrection.o \
      optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \
      hamil_lr.o rmm-diis_lr.o  subrot_cluster.o subrot_lr.o \
      lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \
      linear_optics.o linear_response.o \
      setlocalpp.o  wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
      ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
      ump2.o bse.o acfdt.o chi.o sydmat.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp main.o  $(SOURCE) $(FFT3D) $(LIB) $(LINK)
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
#-----------------------------------------------------------------------
# these special rules are cummulative (that is once failed
# in one compiler version, stays in the list forever)
# -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 -O2 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -lowercase -O1 -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)

wave_mpi.o : wave_mpi.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

asa.o : asa.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

broyden.o : broyden.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
====================================================================================

[ Last edited by qlm2001 on 2012-5-8 at 17:05 ]

回复此楼

» 猜你喜欢

请问哪里可以有青B申请的本子可以借鉴一下。已经有4人回复
真诚求助：手里的省社科项目结项要求主持人一篇中文核心，有什么渠道能发核心吗已经有6人回复
孩子确诊有中度注意力缺陷已经有14人回复
三甲基碘化亚砜的氧化反应已经有4人回复
请问下大家为什么这个铃木偶联几乎不反应呢已经有5人回复
请问有评职称，把科研教学业绩算分排序的高校吗已经有5人回复
2025冷门绝学什么时候出结果已经有3人回复
天津工业大学郑柳春团队欢迎化学化工、高分子化学或有机合成方向的博士生和硕士生加入已经有4人回复
康复大学泰山学者周祺惠团队招收博士研究生已经有6人回复
AI论文写作工具：是科研加速器还是学术作弊器？已经有3人回复

» 本主题相关价值贴推荐，对您同样有帮助:

vasp5.2 openmpi+intel+mkl编译，能量正值问题已经有7人回复
vasp5.2 并行编译如何修改makefile 已经有5人回复
【求助】Vasp5.2 计算介电常数的问题！已经有15人回复
【求助成功】Vasp 5.2.11编译出错已经有10人回复
【求助】VASP5.2 编译出错make: *** [vasp] 错误 1,请大家帮忙分析分析,谢谢已经有7人回复
【求助】vasp5.2为什么连接网线才能运行已经有5人回复
【求助成功】vasp5.2并行安装不上已经有18人回复
【求助成功】求ubuntu中vasp程序安装最后一步出错！！郁闷！！！已经有12人回复
【求助】vasp并行安装mpich2的错误已经有10人回复
【求助】vasp5.2光学性质问题已经有18人回复
【求助成功】vasp5.2占很大内存，求解已经有6人回复
【求助】vasp5.2异常退出的问题已经有16人回复
【求助】vasp5.2 在centos linux上的编译已经有22人回复

1楼2012-05-08 16:56:22

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

liliangfang

荣誉版主 (著名写手)

1ST强帖: 7
应助: 138 (高中生)
贵宾: 0.952
金币: 10648.7
散金: 4575
红花: 42
沙发: 3
帖子: 1856
在线: 825.2小时
虫号: 1275010
注册: 2011-04-23
性别: GG
专业: 微/纳机械系统
管辖: 第一性原理

【答案】应助回帖

★
感谢参与，应助指数 +1
fzx2008: 金币+1, 谢谢指教 2012-05-08 18:39:50

请确定ifort编译成功了在编译vasp

赞一下(1人)

回复此楼

2楼2012-05-08 17:18:07

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

dxf_dxf_dxf

银虫 (小有名气)

1ST强帖: 4
应助: 15 (小学生)
金币: 269.1
红花: 3
帖子: 104
在线: 29.1小时
虫号: 1449737
注册: 2011-10-19
性别: GG
专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

★ ★ ★ ★ ★
感谢参与，应助指数 +1
fzx2008: 金币+3, 谢谢指教 2012-05-08 18:40:29
qlm2001: 金币+2, ★★★很有帮助 2012-05-09 22:44:57

你好！
在安装vasp之前，你需要安装如下几个东西：

引用回帖:

1 Fortran编译器
2 BLAS&LAPACK数学库
3 FFTW3D（可选）
4 ScaLapack（可选）
5 MPI

Fortran编译器有好多种，例如Intel Fortran/PGFortran/gfortran等，安装方法和性能个不一样
BLAS/LAPACK也有很多种，例如MKL/ACML/GotoBlas+netlib/ATLAS等
MPI也有很多种，例如openmpi/mpich2/Intel MPI等
详情请参照
http://muchong.com/bbs/viewthread.php?tid=4340868
有问题可以在原帖下回复！

赞一下(1人)

回复此楼

3楼2012-05-08 17:30:57

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

qlm2001

铁虫 (小有名气)

应助: 3 (幼儿园)
金币: 509.9
散金: 25
帖子: 134
在线: 64.3小时
虫号: 696131
注册: 2009-02-04
性别: MM
专业: 催化化学

引用回帖:

2楼: Originally posted by liliangfang at 2012-05-08 17:18:07:
请确定ifort编译成功了在编译vasp

Ifort 我想已经编译成功了，装完也设环境变量了，另外当输入 ifort-v时也出来ifort的版本号了

赞一下

回复此楼

4楼2012-05-08 17:56:16

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

qlm2001

铁虫 (小有名气)

应助: 3 (幼儿园)
金币: 509.9
散金: 25
帖子: 134
在线: 64.3小时
虫号: 696131
注册: 2009-02-04
性别: MM
专业: 催化化学

引用回帖:

3楼: Originally posted by dxf_dxf_dxf at 2012-05-08 17:30:57:
你好！
在安装vasp之前，你需要安装如下几个东西：

Fortran编译器有好多种，例如Intel Fortran/PGFortran/gfortran等，安装方法和性能个不一样
BLAS/LAPACK也有很多种，例如MKL/ACML/GotoBlas+netlib/ATLAS等 ...

谢谢您的回复

我用的是intel Fortran的编译器，BLAS用的是gogoblas2

我再试试您帖子中提到的其它方法吧，对了，另外有一个问题想向高人请教，我看makefile 中有这么一行

#LAPACK=../vasp.5.lib/lapack_double.o

为什么我在我的vasp.5.lib文件夹下下没有找到这个文件呢，是不是因为我的vasp是盗版的啊，我是从网上下的。

赞一下(1人)

回复此楼

5楼2012-05-08 18:07:21

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

liliangfang

荣誉版主 (著名写手)

1ST强帖: 7
应助: 138 (高中生)
贵宾: 0.952
金币: 10648.7
散金: 4575
红花: 42
沙发: 3
帖子: 1856
在线: 825.2小时
虫号: 1275010
注册: 2011-04-23
性别: GG
专业: 微/纳机械系统
管辖: 第一性原理

【答案】应助回帖

★
贺仪: 金币+1, 谢谢指教！ 2012-05-09 09:33:36

引用回帖:

5楼: Originally posted by qlm2001 at 2012-05-08 18:07:21:
谢谢您的回复

我用的是intel Fortran的编译器，BLAS用的是gogoblas2

我再试试您帖子中提到的其它方法吧，对了，另外有一个问题想向高人请教，我看makefile 中有这么一行

#LAPACK=../vasp.5.lib/lapack_ ...

先在vasp.5.lib文件夹下make然后vasp.5文件夹下make,但是你的错误提示是找不到ifort你试试which ifort

赞一下(1人)

回复此楼

6楼2012-05-08 18:45:38

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

花无刺

木虫 (著名写手)

二师兄

应助: 24 (小学生)
金币: 4315.3
散金: 6
红花: 109
帖子: 1060
在线: 604小时
虫号: 148310
注册: 2005-12-28
性别: GG
专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

★ ★ ★ ★
感谢参与，应助指数 +1
liliangfang: 金币+1, 谢谢交流 2012-05-09 08:43:37
贺仪: 金币+2, 谢谢指教！ 2012-05-09 09:33:43
qlm2001: 金币+1, ★有帮助 2012-05-09 22:45:40

BLAS= /vasp/vasp.5.2/GotoBLAS2/libgoto2.so

LAPACK= ../vasp/vasp.5.lib/lapack_double.o

FFT3D = fft3dfurth.o fft3dlib.o

这三项是要修改的，你是选用默认的了，当然make会出错

上面两项与你ifort的版本有关

后一项与fftw的版本有关，自己在坛子里多转转，关于怎么修改的，太多的教程了

赞一下(1人)

回复此楼

7楼2012-05-08 23:30:45

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖