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vasp5.3安装方法

1. 采用Centos 6.4光盘安装系统。安装系统时，将有如下几个配置可供先择：

(1) Desktop, (2) Minimal Desktop, (3)Minimal, (4) Basic Server, (5) Database Server, (6) Web Sever, (7) Virtual Host, (8) Software Development Workstation。任选一个选项即可。选择一个选项后，对系统进行配置。语言配置只选英语。除语言配置外，其余所有配置全部选上。选上所有其它配置之原因，是使系统文件更全面，以减少后续安装软件时由于软件依赖所带来的麻烦。

所有安装软件都在/home 目录下。安装目录可以任意，但在/home目录下容易管理。为使安装软件时拥有最大的系统操作权限，用root 身份安装。

2. 安装Python。版本为Python-2.5.2。在/home 下建Python文件夹，则安装命令如下：# tar –jxvf Python-2.5.2.tar.bz2 ’解压

# cd Python-2.5.2 ’进入解压后的文件目录

# ./configure ’配置文件，不要指定路径，直接覆盖

# make ’编译

# make install ’安装

检测是否安装成功：在任意目录下的命令行输入python，如果出现python的解析器，则表示已正确安装，如未出现，则未正确安装，需重新安装。

安装Python是为了系统能够识别后续将要安装的mpich 编译器。

3. GCC编译器采用Centos 6.4系统自带的即可，不用安装。对于Centos 6.4 系统，安装系统时，除语言配置外，如果选择了其余全部系统配置软件，并且第2步已正确安装Python 的话，安装完Python时，在命令行输入python以检验是否安装成功时，如果Python已安装成功，则可同时显示Python和与之本匹配的GCC版本信息。对于Centos 6.4系统内已预定安装的所有GCC版本中，与Python相匹配的版本为GCC

4.4.7 (Red Hat 4.4.7-3)。

如果在任意目录下的命令行输入rpm –qa | grep gcc，则可列出系统内所有已安装的GCC 的信息。预安装的GCC版本较多。

4. 安装MPI编译器。此步骤极为关键，即使已安装好MPI后，路径配置不正确的话，将会导致后续安装的V ASP不能正常运行。采用mpich-3.2.1版本。首先在/home下建一个mpich 的文件夹，将mpich-3.2.1.tar.gz放入mpich文件夹中。安装时，由于需要配置安装文件的路径，因此，安装后的软件不一事实上在mpich文件夹中，这由安装过程具体配置的路径确定。本安装的mpich文件配置路径为/home/mpichexe，则安装命令如下：

# tar -zxvf mpich-3.2.1.tar.gz ’解压

# cd mpich-3.2.1 ’进入解压后的文件目录

# export F90=ifort FC=ifort ’引入环境变量

# ./configure --prefix=/ home/mpichexe / --enable-f90 --enable-f77 ’指定安装路径，并指定可使用mpif90及mpi77编译器红色的是解压目录

# make ’编译

# make install ’安装

# vi ~/.bashrc ’修改环境变量，在bashrc文件的最后加入以下三行后，保存退出

export PATH=/usr/local/mpi/:$PATH

export LD_LIBRARY_PATH=/usr/local/mpi/lib/:$LD_LIBRARY_PATH

ulimit -s unlimited

# source ~/.bashrc ’永久保存

# export PATH=$PATH:/opt/mpich3/bin ’添加环境变量

# export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/ mpich3/lib

# source /etc/profile

然后，在/etc/目录中新建一个名为mpd.conf的文本文件，在里面填写上： MPD_SECRETWORD=mr45-j9z ，最后保存退出

# chmod 600 /etc/mpd.conf ’增加权限

安装完毕后，检查环境变量是否正确：

# which mpicc ’显示路径则表示正确

# which mpirun ’显示路径则表示正确

以下为网上某安装mpich的方法，复制于下，以作参考：

安装mpich3:

将mpich3压缩包解压，然后进入，执行：

[root]# ./configure --prefix=/opt/mpich3 --enable-fortran=all --enable-cxx F77=ifort FC=ifort F CFLAGS="-O2 -xHost" FFLAGS="-O2 -xHost" \ CC=icc CXX=icpc CFLAGS="-O2 –xHost" CXXFLAGS="-O2 -xHost" \ --enable-threads=multiple --enable-fast=all --enable-mpit-pvars= all

[root]# make -j 8

[root]# make install

然后添加环境变量：

export PATH=$PATH:/opt/mpich3/bin

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/ mpich3/lib

然后在终端执行：

[root]# source /etc/profile

注意，安装完并行库(不论是openmpi还是mpich)后，都要设置一下：在/etc/目录中新建一个名为mpd.conf的文本文件，在里面填写上： MPD_SECRETWORD=mr45-j9z

然后保存退出，给这个文件加上权限： [root]# chmod 600 /etc/mpd.conf

5.安装Intel编译器。文件为parallel_studio_xe_2018_update1_composer_edition_for_fortran.tgz。安装不难，按网上各年的版本安装即可，但中间涉及的文件很长很长，不写于下。安装完毕后，配置环境变量如下：

# vi ~/.bashrc ’修改环境变量，在bashrc文件的最后加入以下三行后，保存退出

export PATH=/usr/local/mpi/:$PATH

export LD_LIBRARY_PATH=/usr/local/mpi/lib/:$LD_LIBRARY_PATH

ulimit -s unlimited

# source ~/.bashrc ’永久保存

跟配置MPI的配置一样即可。安装完毕后，

# rpm –qa | grep mpi ’出现版本号即表示安装成功

6. 安装fftw傅里叶变换库。安装目录为/home/fftw。命令如下。

# tar -zxvf fftw-3.3.4.tar.gz

# cd fftw-3.3.4

# ./configure --prefix=/home/fftw CC=ifort F77=ifort --enable-mpi

# make

# make install

至此，fftw安装完毕。

7. 编译vasp。此过程分两部分。所用vasp版本为vasp.5.3.5。此处，由于vasp编译过程繁锁，且编译文默认的引用库路径为相对路径，因此，把vasp.5.3.5.tar.gz和vasp.5.3.5.lib.tar.gz 解压后，放在同一目录下，且目录的路径尽量浅。本安装将vasp.5.3.5.tar.gz和vasp.5.3.5.lib.tar.gz解压后共同放在/home/vasp下面。下面是安装过程。

7.1 编译vasp.lib。

# tar -zxvf vasp.5.3.5.lib.tar.gz ’解压，并把解压文件放在/home/vasp下面。因此，文件路径为/home/vasp/vasp.5.3.5.lib

# cd vasp.5.3.5.lib ’进入解压目录。由于文件解压后经过移动，具体进入的命令会不同

# ls ’显示所有文件的列表

# cp make.linux_ifort_P4 makefile ’复制make.linux_ifort_P4文件，并重命名为makefile # vi makefile ’修改编译文件，文件主要内容及修改如下：

#C-preprocessor ’此处的#是文件中的注释，不执行

CPP = gcc -E -P -C $*.F >$*.f

FC=ifc

将FC=ifc 修改为FC=ifort，保存退出。

# make’编译

7.2 编译vasp主程序。

# tar -zxvf vasp.5.3.5. tar.gz ’解压，并把解压文件放在/home/vasp下面。因此，文件路径为/home/vasp/vasp.5.3.5

# cd vasp.5.3.5 ’进入解压目录。由于文件解压后经过移动，具体进入的命令会不同

# ls ’显示所有文件的列表

# cp make.linux_ifort_P4 makefile ’复制make.linux_ifort_P4文件，并重命名为makefile 此时，将/hom /fftw-3.3.4/api/fftw3.f 拷贝到解压后的VASP 安装源代码文件夹下（/home/ vasp/vasp.5.3.5）。

# vi makefile ’修改makefile文件。具体修改过程非常复杂，需要很细致的过程。下面是第二次安装vasp时的makefile文件。红色的为执持语句，#为注释，不是执行语句。Makefile

修改完毕后，输入如下操作：

# make ’编译过程需要大约半小时，编译过程会出现多次错误，导致编译无法继续进行，需要不断修改makefile并不断make，直到提示make: ‘vasp’is up to date. ，则表示已成功编译。编译成功后，在安装目录生成可执行的二进制文件，文件名为vasp。

测试vasp是否可用：将典型物质的或正确的INCAR, POSCAR, KPOINTS, POTCAR放于同一文件中，并将可执行的vasp复制后与INCAR, POSCAR, KPOINTS, POTCAR放置于同一文件中，在命令行输入：

# ./vasp ’单机单核运行

或输入

# mpirun –np y ./vasp ’y为想让vasp运行的cpu核数目，例如，mpirun –np 4 ./vasp 为单机四核运行

vasp能正常运行则表明已真正成功编译。

以下是第二次成功地在手提电脑安装vasp的vasp.5.3.5的makefile的全部内容：

.SUFFIXES: .inc .f .f90 .F

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

# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron

# based systems

# we recommend this makefile for both Intel as well as AMD systems

# for AMD based systems appropriate BLAS (libgoto) and fftw libraries are

# however mandatory (whereas they are optional for Intel platforms)

# For Athlon we recommend

# ) to link against libgoto (and mkl as a backup for missing routines)

# ) odd enough link in libfftw3xf_intel.a (fftw interface for mkl)

# feedback is greatly appreciated

# 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

# - ifc.11.1 partially recommended (some problems with Gamma only and intel fftw)

# Build 20090630 Package ID: l_cprof_p_11.1.046

# - ifort.12.1 strongly recommended (we use this to compile vasp)

# Version 12.1.5.339 Build 20120612

# it might be required to change some of library path ways, since

# LINUX installations 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 https://www.sodocs.net/doc/9e4791568.html,

# 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)

# https://www.sodocs.net/doc/9e4791568.html,/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

# https://www.sodocs.net/doc/9e4791568.html,/users/kgoto/signup_first.html

# https://www.sodocs.net/doc/9e4791568.html,/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)

# this release should be fpp clean

# we now recommend fpp as preprocessor

# if this fails go back to cpp

CPP_=fpp -f_com=no -free -w0 $*.F $*$(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)

# tbdyn MD package of Tomas Bucko

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

CPP = $(CPP_) -DHOST=\"LinuxIFC\" \

-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 -names lowercase -assume byterecl -heap-arrays 64

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

# 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=-O2 -ip

OFLAG_HIGH = $(OFLAG)

OBJ_HIGH =

OBJ_NOOPT =

DEBUG = -FR -O0

INLINE = $(OFLAG)

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

# the following lines specify the position of BLAS and LAPACK

# we recommend to use mkl, that is simple and most likely

# fastest in Intel based machines

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

# mkl path for ifc 11 compiler

#MKL_PATH=$(MKLROOT)/lib/em64t

# mkl path for ifc 12 compiler

MKL_PATH=$(MKLROOT)/lib/intel64

MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/

# BLAS

# setting -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines usually speeds up program execution

# BLAS= -Wl,--start-group $(MKL_PATH)/libmkl_intel_lp64.a $(MKL_PATH)/libmkl_intel_thread.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -lguide

# faster linking and available from at least version 11

BLAS=-mkl=sequential

# LAPACK, use vasp.5.lib/lapack_double

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

# LAPACK from mkl, usually faster and contains scaLAPACK as well

LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a

# here a tricky version, link in libgoto and use mkl as a backup

# also needs a special line for LAPACK

# this is the best thing you can do on AMD based systems !!!!!!

#BLAS = -Wl,--start-group /opt/libs/libgoto/libgoto.so $(MKL_PATH)/libmkl_intel_thread.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -liomp5

#LAPACK= /opt/libs/libgoto/libgoto.so $(MKL_PATH)/libmkl_intel_lp64.a

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

LIB = -L ../vasp.5.lib -ldmy \

/home/vasp/vasp.5.lib/linpack_double.o $(LAPACK) \

$(BLAS) ’指定linpack_double.o文件的路径。../为相对路径，/为绝对路径。此处为绝对路径。

# options for linking, nothing is required (usually)

#LINK =

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

# fft libraries:

# VASP.5.2 can use fftw.3.1.X (https://www.sodocs.net/doc/9e4791568.html,)

# 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

# you may also try to use the fftw wrapper to mkl (but the path might vary a lot)

# it seems this is best for AMD based systems

#FFT3D = fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a

#INCS = -I$(MKLROOT)/include/fftw

#===================================================================== ==

# 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=mpif90

FCL=$(FC) -mkl=sequential

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

# 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 (recommended if mkl is available)

# 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)

# tbdyn MD package of Tomas Bucko

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

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \

-DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \

-DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK \

-DRPROMU_DGEMV -DRACCMU_DGEMV

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

# location of SCALAPACK

# if you do not use SCALAPACK simply leave this section commented out

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

# usually simplest link in mkl scaLAPACK

#BLACS= -lmkl_blacs_openmpi_lp64

#SCA= $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

SCA= ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_sequential.a -Wl,--end-group ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread -lm

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

# libraries

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

LIB = -L../vasp.5.lib -ldmy \

../vasp.5.lib/linpack_double.o \

$(SCA) $(LAPACK) $(BLAS) ’指定linpack_double.o文件的路径。../为相对路径，/为绝对路径。此处为相对路径。

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

# parallel FFT

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

# 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 = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a

# you may also try to use the fftw wrapper to mkl (but the path might vary a lot)

# it seems this is best for AMD based systems

#FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a

INCS = -I$(MKLROOT)/include/fftw

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

# 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 mgrid.o xclib.o vdw_nl.o xclib_grad.o \

radial.o pseudo.o gridq.o ebs.o \

mkpoints.o wave.o wave_mpi.o wave_high.o spinsym.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 \

constrmag.o cl_shift.o relativistic.o LDApU.o \

paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o hyperfine.o paw.o \

mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o

pot.o \

dos.o elf.o tet.o tetweight.o hamil_rot.o \

chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o \

aedens.o wavpre.o wavpre_noio.o broyden.o \

dynbr.o hamil_high.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_multipole.o fock.o mkpoints_change.o sym_grad.o \

mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o subdftd3.o \

vdwforcefield.o nmr.o pead.o subrot.o subrot_scf.o paircorrection.o \

force.o pwlhf.o gw_model.o optreal.o steep.o davidson.o david_inner.o \

electron.o rot.o electron_all.o shm.o pardens.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 \

setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \

gauss_quad.o m_unirnk.o minimax_tabs.o minimax.o \

mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o \

local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o \

bse_te.o bse.o acfdt.o chi.o sydmat.o \

lcao_bare.o wnpr.o dmft.o \

rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o auger.o getshmem.o \

dmatrix.o

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

mkpoints.o: mkpoints.inc mkpoints.F

wave.o: 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 have been tested for ifc.11 and ifc.12 only

fft3dlib.o : fft3dlib.F

$(CPP)

$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

fft3dfurth.o : fft3dfurth.F

$(CPP)