在万全R630上用ifort或pgf90-libgoto-mpich2编译并行版vasp纪要

在万全R630上用ifort9.1/pgf90-libgoto-mpich2编译并行版vasp纪要一、准备文件1、PGI-6.0（有正版lisence的）/ 非商业版的intel fortran 9.1.0432、GotoBLAS-1.26.tar.gz3、mpich2-1.0.8.tar.gz4、vasp代码：vasp.4.6.tar.gz和vasp.4.lib.tar.gz二、安装PGI/intel fortran安装完注意在用户目录下.bashrc中设置环境变量（类似以下内容）#pgi fortran compiler#export PGI=/usr/pgi/#export PATH=$PGI/linux86-64/6.0/bin:$PATH#export MANPATH=$MANPATH:$PGI/linux86-64/6.0/man/man1#export LM_LICENSE_FILE=$PGI/license.dat#mpich2-ifortexport PA TH=/usr/local/mpich2-ifort/bin:$PATH#mpich2#export PATH=/usr/local/mpich2/bin:$PA TH#mpich#export PATH=/usr/local/mpich/bin:$PATH#rshrsh=/usr/bin/rsh#intel fortran compilerexport PA TH=/opt/intel/fce/9.1.043/bin:$PATHLD_LIBRARY_PA TH="/opt/intel/fce/9.1.043/lib:$LD_LIBRARY_PA TH"export LD_LIBRARY_PA THexport FC=ifort三、安装GotoBLAS修改Makefile.rule、和detect./quickinstall.64bit四、安装mpich2export FC=pgf90./configure –prefix=/usr/local/mpich2make && make install五、编译vasp1、编译库$cd vasp4.lib$cp makefile.linux_pg makefile$make2、生成vasp$cd vasp.4.6$cp makefile.linux_pg makefile 修改makefile（见附件）FC=BLAS=LAPACK=等。

六、测试cd bench（测试目录）mpiexec –n 8 vasp附件1：Makefile-PGI.SUFFIXES: .inc .f .f90 .F#-----------------------------------------------------------------------# Makefile for Portland Group F90/HPF compiler release 3.0-1, 3.1# and release 1.7# (/ & ftp:///x86/, you need# to order the HPF/F90 suite)# we have found no noticable performance differences between# any of the releases, even Athlon or PIII optimisation does# not seem to improve performance## The makefile was tested only under Linux on Intel platforms# (Suse X,X)## 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#-----------------------------------------------------------------------## Mind that some Linux distributions (Suse 6.1) have a bug in# libm causing small errors in the error-function (total energy# is therefore wrong by about 1meV/atom). The recommended# solution is to update libc.## Mind that some Linux distributions (Suse 6.1) have a bug in# libm causing small errors in the error-function (total energy# is therefore wrong by about 1meV/atom). The recommended# solution is to update libc.## BLAS must be installed on the machine# there are several options:# 1) very slow but works:# retrieve the lapackage from # 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, V ASP 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# for a list of optimized BLAS try# /~hjjou/scilib/opt_blas.html## the two most reliable packages around are presently:# 3a) Intels own optimised BLAS (PIII, P4, Itanium)# /software/products/mkl/# this is really excellent when you use Intel CPU's## 3b) or obtain the atlas based BLAS routines# /# you certainly need atlas on the Athlon, since the mkl# routines are not optimal on the Athlon.##-----------------------------------------------------------------------# all CPP processed fortran files have the extension .fSUFFIX=.f#-----------------------------------------------------------------------# fortran compiler and linker#-----------------------------------------------------------------------FC=mpif90# fortran linkerFCL=$(FC)#-----------------------------------------------------------------------# whereis CPP ?? (I need CPP, can't use gcc with proper options)# that's the location of gcc for SUSE 5.3## CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C## that's probably the right line for some Red Hat distribution:## CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C## SUSE 6.X, maybe some Red Hat distributions:CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)#-----------------------------------------------------------------------# possible options for CPP:# possible options for CPP:# NGXhalf charge density reduced in X direction# wNGXhalf gamma point only reduced in X direction# avoidalloc avoid ALLOCA TE if possible# IFC work around some IFC bugs# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000 P4# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (usually faster)# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (faster on P4) # **** definitely use -DRACCMU_DGEMV if you use the mkl library#-----------------------------------------------------------------------#CPP = $(CPP_) -DHOST=\"LinuxPgi\" \# -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \# -DRPROMU_DGEMV#-----------------------------------------------------------------------# general fortran flags (there must a trailing blank on this line)# the -Mx,119,0x200000 is required if you use older pgf90 versions# on a more recent LINUX installation# the option will not do any harm on other 3.X pgf90 distributions#-----------------------------------------------------------------------FFLAGS = -Mfree -Mx,119,0x200000#-----------------------------------------------------------------------# optimization,# we have tested whether higher optimisation improves# the performance, and found no improvements with -O3-5 or -fast# (even on Athlon system, Athlon specific optimistation worsens performance)#-----------------------------------------------------------------------OFLAG = -O2OFLAG_HIGH = $(OFLAG)OBJ_HIGH =OBJ_NOOPT =DEBUG = -g -O0INLINE = $(OFLAG)#-----------------------------------------------------------------------# the following lines specify the position of BLAS and LAPACK# what you chose is very system dependent# P4: V ASP works fastest with Intels mkl performance library# Athlon: Atlas based BLAS are presently the fastest# P3: no clue#-----------------------------------------------------------------------# Atlas based libraries#ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONXP_SSE1/ BLAS= /usr/local/lib/libgoto/libgoto.a# use specific libraries (default library path points to other libraries)#BLAS= $(ATLASHOME)/libf77blas.a $(A TLASHOME)/libatlas.a# use the mkl Intel libraries for p4 ()#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lpthread# LAPACK, simplest use vasp.4.lib/lapack_doubleLAPACK= ../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 (none required)LINK =#-----------------------------------------------------------------------# fft libraries:# V ASP.4.5 can use FFTW ()# since the FFTW is very slow for radices 2^n the fft3dlib is used# in these cases# if you use fftw3d you need to insert -lfftw in the LIB line as well# please do not send us any querries reltated to FFTW (no support)# if it fails, use fft3dlib#-----------------------------------------------------------------------#FFT3D = fft3dfurth.o fft3dlib.o#FFT3D = fftw3d+furth.o fft3dlib.o#===================================================================== ==# MPI section, uncomment the following lines## 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# compiler however appends only one underscore.# Precompiled mpi version will also not work !!!## We found that mpich.1.2.1 and lam-6.5.X are stable# mpich.1.2.1 was configured with# ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000" \# -f90="pgf90 -Mx,119,0x200000" \# --without-romio --without-mpe -opt=-O \## lam was configured with the line# ./configure -prefix /usr/local/lam-6.5.X --with-cflags=-O -with-fc=pgf90 \# --with-f77flags=-O --without-romio## lam was generally faster and we found an average communication# band with of roughly 160 MBit/s (full duplex)## 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 lines#-----------------------------------------------------------------------#FC=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=\"LinuxPgi\" \-Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV#-----------------------------------------------------------------------# location of SCALAPACK# if you do not use SCALAPACK simply uncomment the line SCA#-----------------------------------------------------------------------BLACS=/usr/local/BLACS_lamSCA_= /usr/local/SCALAPACK_lam#SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.a \# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.aSCA=#-----------------------------------------------------------------------# libraries for mpi#-----------------------------------------------------------------------LIB = -L../vasp.4.lib -ldmy \../vasp.4.lib/linpack_double.o $(LAPACK) \$(SCA) $(BLAS)# FFT: only option fftmpi.o with fft3dlib of Juergen FurthmuellerFFT3D = fftmpi.o fftmpi_map.o fft3dlib.o#-----------------------------------------------------------------------# general rules and compile lines#-----------------------------------------------------------------------BASIC= symmetry.o symlib.o lattlib.o random.oSOURCE= 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.oINC=vasp: $(SOURCE) $(FFT3D) $(INC) main.orm -f vasp$(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) $(LIB)clean:-rm -f *.g *.f *.o *.L *.mod ; touch *.Fmain.o: main$(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$(SUFFIX): makeparam.F main.F## MIND: I do not have a full dependency list for the include# and MODULES: here are only the minimal basic dependencies# if one strucuture is changed then touch_dep must be called# with the corresponding name of the structure#base.o: base.inc base.Fmgrid.o: mgrid.inc mgrid.Fconstant.o: constant.inc constant.Flattice.o: lattice.inc lattice.Fsetex.o: setexm.inc setex.Fpseudo.o: pseudo.inc pseudo.Fposcar.o: poscar.inc poscar.Fmkpoints.o: mkpoints.inc mkpoints.Fwave.o: wave.inc wave.Fnonl.o: nonl.inc nonl.Fnonlr.o: nonlr.inc nonlr.F$(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)附件2：Makefile-IFC.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 # 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, V ASP 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)# /software/products/mkl/# this is really excellent when you use Intel CPU's## 3b) or obtain the atlas based BLAS routines# /# 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# /users/kgoto/signup_first.html##-----------------------------------------------------------------------# all CPP processed fortran files have the extension .f90SUFFIX=.f90#-----------------------------------------------------------------------# fortran compiler and linker#-----------------------------------------------------------------------FC=mpif90# fortran linkerFCL=$(FC)#-----------------------------------------------------------------------# whereis CPP ?? (I need CPP, can't use gcc with proper options)# that's the location of gcc for SUSE 5.3## CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C## that's probably the right line for some Red Hat distribution:## CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C## SUSE X.X, maybe some Red Hat distributions:CPP_ = ./preprocess <$*.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 ALLOCA TE 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=-O3OFLAG_HIGH = $(OFLAG)OBJ_HIGH =OBJ_NOOPT =DEBUG = -FR -O0INLINE = $(OFLAG)#-----------------------------------------------------------------------# the following lines specify the position of BLAS and LAPACK# on P4, V ASP works fastest with the libgoto library# so that's what I recommend#-----------------------------------------------------------------------# Atlas based libraries#ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_P4SSE2/ #BLAS= -L$(ATLASHOME) -lf77blas -latlas# use specific libraries (default library path might point to other libraries)#BLAS= $(ATLASHOME)/libf77blas.a $(A TLASHOME)/libatlas.a# use the mkl Intel libraries for p4 ()# 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# /users/kgoto/signup_first.htmlBLAS= /usr/local/lib/libgoto/libgoto2_intel-r1.13.a -lsvml# LAPACK, simplest use vasp.4.lib/lapack_doubleLAPACK= ../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 requiredLINK =# compiler version 7.0 generates some vector statments which are located# in the svml library, add the LIBPA TH and the library (just in case)#LINK = -L/opt/intel/compiler70/ia32/lib/ -lsvml#-----------------------------------------------------------------------# fft libraries:# V ASP.4.6 can use fftw.3.0.X ()# since this version is faster on P4 machines, we recommend to use it#-----------------------------------------------------------------------#FFT3D = fft3dfurth.o fft3dlib.oFFT3D = fftw3d.o fft3dlib.o /usr/local/lib/libfftw3.a#===================================================================== ==# MPI section, uncomment the following lines## 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=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 = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \-Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \-DMPI_BLOCK=500 \# -DRPROMU_DGEMV -DRACCMU_DGEMV#-----------------------------------------------------------------------# location of SCALAPACK# if you do not use SCALAPACK simply uncomment the line SCA#-----------------------------------------------------------------------BLACS=$(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.aSCA=#-----------------------------------------------------------------------# 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 availableFFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /usr/local/lib/libfftw3.a#-----------------------------------------------------------------------# general rules and compile lines#-----------------------------------------------------------------------BASIC= symmetry.o symlib.o lattlib.o random.oSOURCE= 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 aedens.oINC=vasp: $(SOURCE) $(FFT3D) $(INC) main.orm -f vasp$(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) $(LIB)clean:-rm -f *.g *.f *.o *.L *.mod ; touch *.Fmain.o: main$(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$(SUFFIX): makeparam.F main.F## MIND: I do not have a full dependency list for the include# and MODULES: here are only the minimal basic dependencies# if one strucuture is changed then touch_dep must be called# with the corresponding name of the structure#base.o: base.inc base.Fmgrid.o: mgrid.inc mgrid.Fconstant.o: constant.inc constant.Flattice.o: lattice.inc lattice.Fsetex.o: setexm.inc setex.Fpseudo.o: pseudo.inc pseudo.Fposcar.o: poscar.inc poscar.Fmkpoints.o: mkpoints.inc mkpoints.Fwave.o: wave.inc wave.Fnonl.o: nonl.inc nonl.Fnonlr.o: nonlr.inc nonlr.F$(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 -unroll0 -e95 -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)。