we've just succeeded in comipling a parallel version of VASP and want to share the experience. Suggestions about how to improve our installation scheme are of course welcome.
*system*
- 8 nodes, 2 x Intel(R) Xeon(R) QuadCore (em64t) each, so 64 cores overall
- Oscarized CentoOS 5.2
- Intel Fortran and C/C++ compilers 10.1
- Intel Math Kernel Libraries 10.0
- OpenMPI 1.2.5, icc compiled
- Vasp 4.6
Of course our starting point will be the corresponding makefile provided by the VASP team together with the source code
installation
Installation of the Intel compilers/libraries is straightforward and won't be detailed here. The same is true for OpenMPI which we compiled with the Intel C/C++ compiler to avoid possible conflicts. The source comes with the configure script, which allows one to easily choose the compilers to be used, e.g.
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./configure CC=icc CXX=icc F77=ifort F90=ifort
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$module show compile/intel
-------------------------------------------------------------------
/opt/env-switcher/share/env-switcher/compile/intel:
module-whatis   Setup Intel-suite in your environment.
conflict             compilers
prepend-path     INCLUDE /prg/intel/mkl/10.0.4.023/include
prepend-path     CPATH /prg/intel/mkl/10.0.4.023/include
prepend-path     FPATH /prg/intel/mkl/10.0.4.023/include
prepend-path     PATH /prg/intel/fce/10.1.018/bin/
prepend-path     PATH /prg/intel/cce/10.1.018/bin/
prepend-path     PATH /prg/intel/mkl/10.0.4.023/lib/em64t/
prepend-path     NLSPATH /prg/intel/fce/10.1.018/lib/locale/en_US/%N
prepend-path     LD_LIBRARY_PATH /prg/intel/fce/10.1.018/lib
prepend-path     LD_LIBRARY_PATH /prg/intel/cce/10.1.018/lib
prepend-path     LD_LIBRARY_PATH /prg/intel/mkl/10.0.4.023/lib/em64t/
prepend-path     LIBRARY_PATH /prg/intel/mkl/10.0.4.023/lib/em64t/
prepend-path     MANPATH /prg/intel/cce/10.1.018/man/
prepend-path     MANPATH /prg/intel/fce/10.1.018/man/
prepend-path     MANPATH /prg/intel/mkl/10.0.4.023/man/
-------------------------------------------------------------------
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$module show mpi/openmpi-1.2.5-icc
-------------------------------------------------------------------
/opt/env-switcher/share/env-switcher/mpi/openmpi-1.2.5-icc:
module-whatis    Sets up the OpenMPI-icc environment for an OSCAR cluster.
conflict             mpi
prepend-path     PATH /usr/lib64/openmpi/1.2.5-icc/bin/
prepend-path     LD_LIBRARY_PATH /usr/lib64/openmpi/1.2.5-icc/lib
prepend-path     MANPATH /usr/lib64/openmpi/1.2.5-icc/share/man
-------------------------------------------------------------------
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FC=ifort
For VASP 4.6, starting with makefile.linux_ifc_ath coming with VASP, we did the following modifications
compiler flags:
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FFLAGS =  -FR -lowercase -assu byterecl
OFLAG=-O3Â -axW
OFLAG2=-O1 -axW (used for special cases below)
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BLAS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lm -liomp5 -lpthread
LAPACK=
with parallel MKL supporting LP64 interface. -lm if for FFT interface.
RTL library iomp5 is preferred over traditional guide since it fully
supports threaded and non-threaded user's applications with both
intel and gnu compilers. Just only make sure that -lpthread appears at the end of the link line.
mpi wrapper
In the MPI section set the mpi wrapper
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FC=mpif90
FCL=$(FC)
FFT
Set fftmpi.o with fft3dlib of Juergen Furthmueller
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FFT3D   = fftmpi.o fftmpi_map.o fft3dlib.o
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[nodo08:05023] Failing at address: (nil)
[nodo08:05023]Â [Â 0]Â /lib64/libpthread.so.0Â [0x2b7188e2ae80]
[nodo08:05023]Â [Â 1]Â /prg/Source/VASP/bin/vasp-orgw(fftw_destroy_plan+0x8)Â [0x6852b4]
[nodo08:05023]Â [Â 2]Â /prg/Source/VASP/bin/vasp-orgw(dfftw_destroy_plan_+0x9)Â [0x684f89]
[nodo08:05023]Â [Â 3]Â /prg/Source/VASP/bin/vasp-orgw(fftbas_plan_+0x1ed)Â [0x66ee13]
[nodo08:05023]Â [Â 4]Â /prg/Source/VASP/bin/vasp-orgw(fftmakeplan_+0x1e)Â [0x66ec0c]
[nodo08:05023]Â [Â 5]Â /prg/Source/VASP/bin/vasp-orgw(MAIN__+0x17885)Â [0x42cbd5]
[nodo08:05023]Â [Â 6]Â /prg/Source/VASP/bin/vasp-orgw(main+0x2a)Â [0x415342]
At the present we do not know where they come from.
special cases
Two special cases have to be added at the end of the makefile for compiling FFT at a lower optimization level (-O3 runs into troubles when using vasp)
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fftmpi.o : fftmpi.F
        $(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX)
fftmpi_map.o : fftmpi_map.F
        $(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX)
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$(FC) -FR -lowercase -O1       -xW -prefetch- -unroll0 -vec_report3 -c $*$(SUFFIX)
Before running make tell mpich that you are using ifort, e.g. use a compile script like
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#!/bin/bash
export OMPI_FC=ifort
export OMPI_F77=ifort
make
The makefile is the following:
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.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Athlon XP 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 BLASÂ
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
#Â Â Â Â Â 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
#Â Â Â Â Â 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
#Â Â Â http://www.cs.utexas.edu/users/kgoto/signup_first.html
#Â
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f90
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
#FC=ifcÂ
# fortran linker
#FCL=$(FC)
#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
#  CPP_   =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -CÂ
#
# that's probably the right line for some Red Hat distribution:
#
#  CPP_   =  /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
#  SUSE X.X, maybe some Red Hat distributions:
CPP_ =  ./preprocess <$*.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)
# for Atlas  -DRPROMU_DGEMV is recommended
#-----------------------------------------------------------------------
CPPÂ Â Â Â Â =Â $(CPP_)Â Â -DHOST=\"LinuxIFC_ath\"Â \
          -Dkind8 -DNGXhalf -DCACHE_SIZE=5000 -DPGF90 -Davoidalloc \
          -DMPI
#Â Â Â Â Â Â Â Â Â Â -DRPROMU_DGEMVÂ \
#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
#-----------------------------------------------------------------------
FFLAGS =  -FR -lowercase -assu bytereclÂ
#-----------------------------------------------------------------------
#Â 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
#Â -xWÂ Â Â SSE2Â optimization
# -axW  SSE2 optimization,  but also generate code executable on all mach.
#Â -tpp6Â P3Â optimization
#Â -tpp7Â P4Â optimization
#-----------------------------------------------------------------------
# -axW  Can  generate  specialized  code  paths for SSE2 and SSE instructionsÂ
#       for Intel processors, and it can optimize for Intel
#       Pentium(R) 4 processors and Intel(R) Xeon(R) processors with SSE2.
OFLAG=-O3Â -axWÂ -tpp6
OFLAG=-O3Â -axWÂ Â Â Â Â Â
# It seems to be necessary a low-level optimization when compiling the parallel version
# ("very serious problems the old and the new charge density differ") at least for FFTs
OFLAG2=-O1Â -axWÂ Â Â Â Â Â
OFLAG_HIGHÂ =Â $(OFLAG)
OBJ_HIGHÂ =Â
OBJ_NOOPTÂ =Â
DEBUGÂ Â =Â -FRÂ -O0
INLINEÂ =Â $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# on Athlon, VASP works fastest with the Atlas library
# so that's what I recommend
#-----------------------------------------------------------------------
# Atlas based libraries
ATLASHOME=Â $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONXP_SSE1/
BLAS=   -L$(ATLASHOME)  -lf77blas -latlas
# use the mkl Intel libraries for p4 (www.intel.com)
#Â mkl.5.1
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32Â -lmkl_p4Â Â -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
#Â http://www.cs.utexas.edu/users/kgoto/signup_first.html
#BLAS=Â Â /opt/libs/libgoto/libgoto_p4_512-r0.6.so
# LAPACK, simplest use vasp.4.lib/lapack_double
#LAPACK=Â ../vasp.4.lib/lapack_double.o
# use atlas optimized part of lapackÂ
LAPACK= ../vasp.4.lib/lapack_atlas.o -llapack -lcblas
# use the mkl Intel lapack
#LAPACK=Â -lmkl_lapack
#    MKL pure layered model (10 style). BLAS/LAPACK libraries
#    with parallel MKL supporting LP64 interface. -lm if for FFT interface.
#    RTL library iomp5 is preferred over traditional guide since it fully
#    supports threaded and non-threaded user's applications with both
#    intel and gnu compilers
#    Make sure that -lpthread appears at the end of the link line.
BLAS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lm -liomp5 -lpthread
LAPACK=Â
#-----------------------------------------------------------------------
#LIB  = -L../vasp.4.lib -ldmy \
#     ../vasp.4.lib/linpack_double.o $(LAPACK) \
#Â Â Â Â Â $(BLAS)
# options for linking (for compiler version 6.X, 7.1) nothing is required
LINKÂ Â Â Â =Â
# compiler version 7.0 generates some vector statments which are located
# in the svml library, add the LIBPATH and the library (just in case)
#LINKÂ Â Â Â =Â Â -L/opt/intel/compiler70/ia32/lib/Â -lsvmlÂ
#-----------------------------------------------------------------------
# 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
#Â
# one comment for users of mpich or lam:
# You must *not* compile mpi with g77/f77, because f77/g77            Â
# appends *two* underscores to symbols that contain already an       Â
# 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 withÂ
#  ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000"  \
#Â -f90="pgf90Â -Mx,119,0x200000"Â \
# --without-romio --without-mpe -opt=-O \
#Â
# lam was configured with the line
#  ./configure  -prefix /opt/libs/lam-7.0.4 --with-cflags=-O -with-fc=ifc \
#Â --with-f77flags=-OÂ --without-romio
#Â
# please note that you might be able to use a lam or mpich versionÂ
# 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)
# 1000 or 2000 are the optimal CACHE_SIZE for the parallel version
# and IFC on Athlon XP (gK)
#-----------------------------------------------------------------------
CPPÂ Â Â Â =Â $(CPP_)Â -DMPIÂ Â -DHOST=\"LinuxIFC_ath\"Â -DIFCÂ \
     -Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
#Â Â Â Â Â -DRPROMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
BLACS=$(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.oÂ
# fftw.3.0.1 is slighly faster and should be used if available
# No way to use FFTW (copy /prg/fftw/include/fftw3.f in the dir or use -I) Â
# FFT3D = fftmpiw.o fftmpi_map.o  fft3dlib.o   /prg/fftw/lib/libfftw3.a
#[nodo08:05111]Â [Â 0]Â /lib64/libpthread.so.0Â [0x2b47c7924e80]
#[nodo08:05111]Â [Â 1]Â /prg/Source/VASP/bin/vasp-orgw(fftw_destroy_plan+0xa)Â [0x68df72]
#[nodo08:05111]Â [Â 2]Â /prg/Source/VASP/bin/vasp-orgw(dfftw_destroy_plan_+0x9)Â [0x68c785]
#[nodo08:05111]Â [Â 3]Â /prg/Source/VASP/bin/vasp-orgw(fftbas_plan_+0x1ed)Â [0x674193]
#[nodo08:05111]Â [Â 4]Â /prg/Source/VASP/bin/vasp-orgw(fftmakeplan_+0x1e)Â [0x673f8c]
#[nodo08:05111]Â [Â 5]Â /prg/Source/VASP/bin/vasp-orgw(MAIN__+0x17885)Â [0x431f55]
#[nodo08:05111]Â [Â 6]Â /prg/Source/VASP/bin/vasp-orgw(main+0x2a)Â [0x41a6c2]
#[nodo08:05111]Â [Â 7]Â /lib64/libc.so.6(__libc_start_main+0xf4)Â [0x2b47c8d558b4]
#[nodo08:05111] [ 8] /prg/Source/VASP/bin/vasp-orgw [0x41a5e9]
# No way to use FFTW with MKL wrappers (using both fftw.f from MKL and original one):Â
# FFT3D  = fftmpiw.o fftmpi_map.o fft3dlib.o Â
Code: Select all
/prg/intel/mkl/10.0.4.023/lib/em64t/libfftw3xf_intel.a
# nodo08:05023] Failing at address: (nil)
#Â [nodo08:05023]Â [Â 0]Â /lib64/libpthread.so.0Â [0x2b7188e2ae80]
#Â [nodo08:05023]Â [Â 1]Â /prg/Source/VASP/bin/vasp-orgw(fftw_destroy_plan+0x8)Â [0x6852b4]
#Â [nodo08:05023]Â [Â 2]Â /prg/Source/VASP/bin/vasp-orgw(dfftw_destroy_plan_+0x9)Â [0x684f89]
#Â [nodo08:05023]Â [Â 3]Â /prg/Source/VASP/bin/vasp-orgw(fftbas_plan_+0x1ed)Â [0x66ee13]
#Â [nodo08:05023]Â [Â 4]Â /prg/Source/VASP/bin/vasp-orgw(fftmakeplan_+0x1e)Â [0x66ec0c]
#Â [nodo08:05023]Â [Â 5]Â /prg/Source/VASP/bin/vasp-orgw(MAIN__+0x17885)Â [0x42cbd5]
#Â [nodo08:05023]Â [Â 6]Â /prg/Source/VASP/bin/vasp-orgw(main+0x2a)Â [0x415342]
#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
BASIC=   symmetry.o symlib.o   lattlib.o  random.o  Â
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 aedens.oÂ
Â
INC=
vasp:Â $(SOURCE)Â $(FFT3D)Â $(INC)Â main.oÂ
rm -f vasp
$(FCL) -o vasp $(LINK) main.o  $(SOURCE)   $(FFT3D) $(LIB)Â
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)Â
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) $(LIB)
clean:
-rm -f *.g *.f *.o *.L *.mod ; touch *.F
main.o:Â main$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c main$(SUFFIX)
xcgrad.o:Â xcgrad$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcgrad$(SUFFIX)
xcspin.o:Â xcspin$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcspin$(SUFFIX)
makeparam.o:Â makeparam$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c makeparam$(SUFFIX)
makeparam$(SUFFIX):Â makeparam.FÂ main.FÂ
#
# 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:Â 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
#-----------------------------------------------------------------------
# -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
#-----------------------------------------------------------------------
# Let's add these two special rules
fftmpi.o : fftmpi.F
$(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX) Â
fftmpi_map.o : fftmpi_map.F
$(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX) Â
fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -FR -lowercase -O1       -xW -prefetch- -unroll0 -vec_report3 -c $*$(SUFFIX)
# $(FC) -FR -lowercase -e95 -vec_report3 -O1 -tpp6 -prefetch -unroll0 -c $*$(SUFFIX)
$(CPP)
# $(FC) -FR -lowercase -e95 -c $*$(SUFFIX)
lattlib.o:Â lattlib.F
$(CPP)
$(FC) -FR -lowercase      -c $*$(SUFFIX)
# $(FC) -FR -lowercase -e95 -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)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O0 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
Best Regards
Rocco Martinazzo and Simone Casolo
Univ. Milan, Italy
<span class='smallblacktext'>[ Edited ]</span>