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qnsyhanjiu

木虫 (著名写手)

应助: 0 (幼儿园)
金币: 2446.2
散金: 366
红花: 1
帖子: 1121
在线: 108.4小时
虫号: 673346
注册: 2008-12-12
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】vasp安装已有4人参与

../vasp.4.lib/lapack_double.o(.text+0x13771): In function `dlatrd_':
: undefined reference to `dgemv_'
../vasp.4.lib/lapack_double.o(.text+0x14370): In function `dsytd2_':
: undefined reference to `dsymv_'
../vasp.4.lib/lapack_double.o(.text+0x143b7): In function `dsytd2_':
: undefined reference to `ddot_'
../vasp.4.lib/lapack_double.o(.text+0x14437): In function `dsytd2_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x144a1): In function `dsytd2_':
: undefined reference to `dsyr2_'
../vasp.4.lib/lapack_double.o(.text+0x14701): In function `dsytd2_':
: undefined reference to `dsymv_'
../vasp.4.lib/lapack_double.o(.text+0x1475f): In function `dsytd2_':
: undefined reference to `ddot_'
../vasp.4.lib/lapack_double.o(.text+0x147f7): In function `dsytd2_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x14898): In function `dsytd2_':
: undefined reference to `dsyr2_'
: undefined reference to `zher2k_'
../vasp.4.lib/lapack_double.o(.text+0x1fb9f): In function `zsteqr_':
: undefined reference to `zswap_'
../vasp.4.lib/lapack_double.o(.text+0x1fd4c): In function `dpotf2_':
: undefined reference to `ddot_'
../vasp.4.lib/lapack_double.o(.text+0x1fee9): In function `dpotf2_':
: undefined reference to `dgemv_'
../vasp.4.lib/lapack_double.o(.text+0x20b00): In function `dsygs2_':
: undefined reference to `dtrsv_'
../vasp.4.lib/lapack_double.o(.text+0x20c10): In function `dsygs2_':
: undefined reference to `dtrmv_'
../vasp.4.lib/lapack_double.o(.text+0x20c92): In function `dsygs2_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x20d19): In function `dsygs2_':
: undefined reference to `dsyr2_'
../vasp.4.lib/lapack_double.o(.text+0x20d82): In function `dsygs2_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x20dca): In function `dsygs2_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x20f0d): In function `dsygs2_':
: undefined reference to `dtrmv_'
../vasp.4.lib/lapack_double.o(.text+0x20f93): In function `dsygs2_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x2101e): In function `dsygs2_':
: undefined reference to `dsyr2_'
../vasp.4.lib/lapack_double.o(.text+0x2108b): In function `dsygs2_':
: undefined reference to `daxpy_'
../vasp.4.lib/lapack_double.o(.text+0x210d4): In function `dsygs2_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x2cb16): In function `zhegst_':
: undefined reference to `ztrsm_'
../vasp.4.lib/lapack_double.o(.text+0x2cc0e): In function `zhegst_':
: undefined reference to `zhemm_'
../vasp.4.lib/lapack_double.o(.text+0x2cd0d): In function `zhegst_':
: undefined reference to `zher2k_'
../vasp.4.lib/lapack_double.o(.text+0x2ce05): In function `zhegst_':
: undefined reference to `zhemm_'
../vasp.4.lib/lapack_double.o(.text+0x2cee9): In function `zhegst_':
: undefined reference to `ztrsm_'
../vasp.4.lib/lapack_double.o(.text+0x2d0f0): In function `zhegst_':
: undefined reference to `ztrsm_'
../vasp.4.lib/lapack_double.o(.text+0x2d1e6): In function `zhegst_':
: undefined reference to `zhemm_'
../vasp.4.lib/lapack_double.o(.text+0x2d2e3): In function `zhegst_':
: undefined reference to `zher2k_'
../vasp.4.lib/lapack_double.o(.text+0x2d3d9): In function `zhegst_':
: undefined reference to `zhemm_'
../vasp.4.lib/lapack_double.o(.text+0x2d4bc): In function `zhegst_':
: undefined reference to `ztrsm_'
../vasp.4.lib/lapack_double.o(.text+0x2d5e3): In function `zhegst_':
: undefined reference to `ztrmm_'
../vasp.4.lib/lapack_double.o(.text+0x2d6aa): In function `zhegst_':
: undefined reference to `zhemm_'
../vasp.4.lib/lapack_double.o(.text+0x2d750): In function `zhegst_':
: undefined reference to `zher2k_'
../vasp.4.lib/lapack_double.o(.text+0x2d817): In function `zhegst_':
: undefined reference to `zhemm_'
../vasp.4.lib/lapack_double.o(.text+0x2d8d1): In function `zhegst_':
: undefined reference to `ztrmm_'
../vasp.4.lib/lapack_double.o(.text+0x2da80): In function `zhegst_':
: undefined reference to `ztrmm_'
../vasp.4.lib/lapack_double.o(.text+0x2db55): In function `zhegst_':
: undefined reference to `zhemm_'
../vasp.4.lib/lapack_double.o(.text+0x2dc09): In function `zhegst_':
: undefined reference to `zher2k_'
../vasp.4.lib/lapack_double.o(.text+0x2dcde): In function `zhegst_':
: undefined reference to `zhemm_'
../vasp.4.lib/lapack_double.o(.text+0x2dd9f): In function `zhegst_':
: undefined reference to `ztrmm_'
../vasp.4.lib/lapack_double.o(.text+0x2e621): In function `zheev_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x2ea70): In function `ztrti2_':
: undefined reference to `ztrmv_'
../vasp.4.lib/lapack_double.o(.text+0x2eab5): In function `ztrti2_':
: undefined reference to `zscal_'
../vasp.4.lib/lapack_double.o(.text+0x2ed85): In function `ztrti2_':
: undefined reference to `ztrmv_'
../vasp.4.lib/lapack_double.o(.text+0x2eddb): In function `ztrti2_':
: undefined reference to `zscal_'
../vasp.4.lib/lapack_double.o(.text+0x2f0a0): In function `dpotrf_':
: undefined reference to `dsyrk_'
../vasp.4.lib/lapack_double.o(.text+0x2f1fe): In function `dpotrf_':
: undefined reference to `dgemm_'
../vasp.4.lib/lapack_double.o(.text+0x2f2d0): In function `dpotrf_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x2f3f5): In function `dpotrf_':
: undefined reference to `dsyrk_'
../vasp.4.lib/lapack_double.o(.text+0x2f555): In function `dpotrf_':
: undefined reference to `dgemm_'
../vasp.4.lib/lapack_double.o(.text+0x2f623): In function `dpotrf_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x2fa52): In function `dsygst_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x2fb41): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x2fc37): In function `dsygst_':
: undefined reference to `dsyr2k_'
../vasp.4.lib/lapack_double.o(.text+0x2fd26): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x2fe04): In function `dsygst_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x2ffff): In function `dsygst_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x300ec): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x301e0): In function `dsygst_':
: undefined reference to `dsyr2k_'
../vasp.4.lib/lapack_double.o(.text+0x302cd): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x303aa): In function `dsygst_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x304d1): In function `dsygst_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x30595): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x3063a): In function `dsygst_':
: undefined reference to `dsyr2k_'
../vasp.4.lib/lapack_double.o(.text+0x306fe): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x307b5): In function `dsygst_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x30959): In function `dsygst_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x30a21): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x30acc): In function `dsygst_':
: undefined reference to `dsyr2k_'
../vasp.4.lib/lapack_double.o(.text+0x30b94): In function `dsygst_':
: undefined reference to `dsymm_'
../vasp.4.lib/lapack_double.o(.text+0x30c4d): In function `dsygst_':
: undefined reference to `dtrmm_'
../vasp.4.lib/lapack_double.o(.text+0x313ec): In function `dsyev_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x316a6): In function `dtrti2_':
: undefined reference to `dtrmv_'
../vasp.4.lib/lapack_double.o(.text+0x316eb): In function `dtrti2_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3186e): In function `dtrti2_':
: undefined reference to `dtrmv_'
../vasp.4.lib/lapack_double.o(.text+0x318bf): In function `dtrti2_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x3204b): In function `dggbal_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x320cb): In function `dggbal_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x32147): In function `dggbal_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x3463e): In function `dgghrd_':
: undefined reference to `drot_'
../vasp.4.lib/lapack_double.o(.text+0x346b1): In function `dgghrd_':
: undefined reference to `drot_'
../vasp.4.lib/lapack_double.o(.text+0x34724): more undefined references to `drot_' follow
../vasp.4.lib/lapack_double.o(.text+0x3d7f3): In function `dtgevc_':
: undefined reference to `dgemv_'
../vasp.4.lib/lapack_double.o(.text+0x402ec): In function `dggbak_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x40362): In function `dggbak_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x4047b): In function `dggbak_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x40539): In function `dggbak_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x405f6): In function `dggbak_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x406b4): In function `dggbak_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x40804): In function `dgetf2_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x408bf): In function `dgetf2_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x40956): In function `dgetf2_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x40a44): In function `dgetf2_':
: undefined reference to `dger_'
../vasp.4.lib/lapack_double.o(.text+0x4315a): In function `zstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x431a1): In function `zstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x431e7): In function `zstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x43293): In function `zstein_':
: undefined reference to `dasum_'
../vasp.4.lib/lapack_double.o(.text+0x43324): In function `zstein_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x43574): In function `zstein_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x43619): In function `zstein_':
: undefined reference to `dnrm2_'
../vasp.4.lib/lapack_double.o(.text+0x43671): In function `zstein_':
: undefined reference to `idamax_'
../vasp.4.lib/lapack_double.o(.text+0x436e7): In function `zstein_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x44761): In function `dstein_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x447a8): In function `dstein_':
: undefined reference to `dcopy_'
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x49a3d): In function `dgetrf_':
: undefined reference to `dgemm_'
../vasp.4.lib/lapack_double.o(.text+0x49c97): In function `dgetrs_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x49d13): In function `dgetrs_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x49d94): In function `dgetrs_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x49e0d): In function `dgetrs_':
: undefined reference to `dtrsm_'
../vasp.4.lib/lapack_double.o(.text+0x4a77f): In function `zheevx_':
: undefined reference to `zdscal_'
../vasp.4.lib/lapack_double.o(.text+0x4a801): In function `zheevx_':
: undefined reference to `zdscal_'
../vasp.4.lib/lapack_double.o(.text+0x4a9d0): In function `zheevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x4aa38): In function `zheevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x4ab5b): In function `zheevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x4aee9): In function `zheevx_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x4b0b4): In function `zheevx_':
: undefined reference to `zswap_'
../vasp.4.lib/lapack_double.o(.text+0x4b9aa): In function `dsyevx_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x4ba28): In function `dsyevx_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x4bbee): In function `dsyevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x4bc56): In function `dsyevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x4bd73): In function `dsyevx_':
: undefined reference to `dcopy_'
../vasp.4.lib/lapack_double.o(.text+0x4c0fa): In function `dsyevx_':
: undefined reference to `dscal_'
../vasp.4.lib/lapack_double.o(.text+0x4c2b9): In function `dsyevx_':
: undefined reference to `dswap_'
../vasp.4.lib/lapack_double.o(.text+0x53489): In function `zgetri_':
: undefined reference to `zgemv_'
../vasp.4.lib/lapack_double.o(.text+0x5378e): In function `zgetri_':
: undefined reference to `zgemm_'
../vasp.4.lib/lapack_double.o(.text+0x53828): In function `zgetri_':
: undefined reference to `ztrsm_'
../vasp.4.lib/lapack_double.o(.text+0x538c4): In function `zgetri_':
: undefined reference to `zswap_'
make: *** [vasp] Error 1
我在用intel fortran11.0 和mpich2 单机并行安装vasp4.6时出现了上面的问题，那位高手帮解决一下，不胜感激，并献上20金币。

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1楼2010-04-07 11:00:42

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

qnsyhanjiu

木虫 (著名写手)

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专业: 凝聚态物性 II ：电子结构

#ATLASHOME= /opt/Linux_P4SSE2/lib
#BLAS= -L$(ATLASHOME) -lf77blas -latlas
把这两行的注释去掉吗

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11楼2010-04-07 21:28:14

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查看全部 14 个回答

zzy870720z

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★
gavinliu7390(金币+1):谢谢交流。 2010-04-07 13:25

那你的Makefile贴出来看一下？

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博学、审问、慎思、明辨、笃学

2楼2010-04-07 11:04:53

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qnsyhanjiu

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.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for P4 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=mgif90
# 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)
#-----------------------------------------------------------------------

#CPP    = $(CPP_)  -DHOST=\"LinuxIFC\" \
#       -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
#       -DRPROMU_DGEMV  -DRACCMU_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=-O2 -xW -tpp7

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG  = -FR -O0
INLINE = $(OFLAG)


#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# on P4, VASP works fastest with the libgoto library
# so that's what I recommend
#-----------------------------------------------------------------------

# Atlas based libraries
#ATLASHOME= /opt/Linux_P4SSE2/lib
#BLAS= -L$(ATLASHOME)  -lf77blas -latlas

# use specific libraries (default library path might point to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.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/lib/32 -lmkl_p4 -lguide -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= -lmkl_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 =
# 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

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3楼2010-04-07 14:10:42

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gavinliu7390:传的时候，完全可以把注释掉的删掉，这样看起来太累。 2010-04-07 15:17

#
# 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 " \
# --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=mpif90
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 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
   -DMPI_BLOCK=500  \
  -DRPROMU_DGEMV  -DRACCMU_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
#-----------------------------------------------------------------------
# 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 -O1 -tpp7 -xW -prefetch- -unroll0 -vec_report3 -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)

dynbr.o : dynbr.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)

wave.o : wave.F
      $(CPP)
      $(FC) -FR -lowercase -O0 -c $*$(SUFFIX)

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

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