[Wien] Compiling WIEN2k for AMD Opteron with Intel ifort
shaposh@isp.nsc.ru
shaposh at isp.nsc.ru
Fri Oct 27 08:18:47 CEST 2006
Hellow,
I was able to compile and link _mpi versions of WIEN2k executables with the
attached config. files for scalapack, blasc and WIEN2k, using Intel ifort 9.1
(64bit), Goto blas 1.08, AMD acml 3.5, open-mpi 1.1.2.
The system is Dual DualCore AMD Opteron 2.4GHz, 8GB DDR400, SuSe 10.1 x86_64
But i am not yet sure it really works. Standart WIEN2k test_case completes in
186seconds on 1CPU, with GOTO_NUM_THREADS=1. Setting GOTO_NUM_THREADS>1
produces incorrect results, though computation completes without errors (and
in the less time). Fine-grained parallel for the test_case does not complete,
running forever. MPI subsystem works (i tested it on hpl-linpack benchmark).
Best Regards,
A. Shaposhnikov
On Thursday 26 October 2006 16:32, Florent Boucher wrote:
> Dear Shaposnikov,
> I think that many WIEN users could be interested by your makefile for
> compilations !
> So why don't you send the options you have used on the WIEN list ?
> Regards
> Florent
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#=============================================================================
#====================== SECTION 1: PATHS AND LIBRARIES =======================
#=============================================================================
# The following macros specify the name and location of libraries required by
# the BLACS and its tester.
#=============================================================================
# --------------------------------------
# Make sure we've got a consistent shell
# --------------------------------------
SHELL = /bin/sh
# -----------------------------
# The top level BLACS directory
# -----------------------------
BTOPdir = $(HOME)/install/BLACS
# ---------------------------------------------------------------------------
# The communication library your BLACS have been written for.
# Known choices (and the machines they run on) are:
#
# COMMLIB MACHINE
# ....... ..............................................................
# CMMD Thinking Machine's CM-5
# MPI Wide variety of systems
# MPL IBM's SP series (SP1 and SP2)
# NX Intel's supercomputer series (iPSC2, iPSC/860, DELTA, PARAGON)
# PVM Most unix machines; See PVM User's Guide for details
# ---------------------------------------------------------------------------
COMMLIB = MPI
# -------------------------------------------------------------
# The platform identifier to suffix to the end of library names
# -------------------------------------------------------------
PLAT = LINUX
# ----------------------------------------------------------
# Name and location of the BLACS library. See section 2 for
# details on BLACS debug level (BLACSDBGLVL).
# ----------------------------------------------------------
BLACSdir = $(BTOPdir)/LIB
BLACSDBGLVL = 0
BLACSFINIT = $(BLACSdir)/blacsF77init_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL).a
BLACSCINIT = $(BLACSdir)/blacsCinit_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL).a
BLACSLIB = $(BLACSdir)/blacs_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL).a
# -------------------------------------
# Name and location of the MPI library.
# -------------------------------------
MPIdir = /usr/local
MPILIBdir = $(MPIdir)/lib/
MPIINCdir = $(MPIdir)/include
MPILIB = -L$(MPILIBdir) -lmpi
# -------------------------------------
# All libraries required by the tester.
# -------------------------------------
BTLIBS = $(BLACSFINIT) $(BLACSLIB) $(BLACSFINIT) $(MPILIB)
# ----------------------------------------------------------------
# The directory to put the installation help routines' executables
# ----------------------------------------------------------------
INSTdir = $(BTOPdir)/INSTALL/EXE
# ------------------------------------------------
# The name and location of the tester's executable
# ------------------------------------------------
TESTdir = $(BTOPdir)/TESTING/EXE
FTESTexe = $(TESTdir)/xFbtest_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL)
CTESTexe = $(TESTdir)/xCbtest_$(COMMLIB)-$(PLAT)-$(BLACSDBGLVL)
#=============================================================================
#=============================== End SECTION 1 ===============================
#=============================================================================
#=============================================================================
#========================= SECTION 2: BLACS INTERNALS ========================
#=============================================================================
# The following macro definitions set preprocessor values for the BLACS.
# The file Bconfig.h sets these values if they are not set by the makefile.
# User's compiling only the tester can skip this entire section.
# NOTE: The MPI defaults have been set for MPICH.
#=============================================================================
# -----------------------------------------------------------------------
# The directory to find the required communication library include files,
# if they are required by your system.
# -----------------------------------------------------------------------
SYSINC = -I$(MPIINCdir)
# ---------------------------------------------------------------------------
# The Fortran 77 to C interface to be used. If you are unsure of the correct
# setting for your platform, compile and run BLACS/INSTALL/xintface.
# Choices are: Add_, NoChange, UpCase, or f77IsF2C.
# ---------------------------------------------------------------------------
INTFACE = -DAdd_
# ------------------------------------------------------------------------
# Allows the user to vary the topologies that the BLACS default topologies
# (TOP = ' ') correspond to. If you wish to use a particular topology
# (as opposed to letting the BLACS make the choice), uncomment the
# following macros, and replace the character in single quotes with the
# topology of your choice.
# ------------------------------------------------------------------------
# DEFBSTOP = -DDefBSTop="'1'"
# DEFCOMBTOP = -DDefCombTop="'1'"
# -------------------------------------------------------------------
# If your MPI_Send is locally-blocking, substitute the following line
# for the empty macro definition below.
# SENDIS = -DSndIsLocBlk
# -------------------------------------------------------------------
SENDIS =
# --------------------------------------------------------------------
# If your MPI handles packing of non-contiguous messages by copying to
# another buffer or sending extra bytes, better performance may be
# obtained by replacing the empty macro definition below with the
# macro definition on the following line.
# BUFF = -DNoMpiBuff
# --------------------------------------------------------------------
BUFF =
# -----------------------------------------------------------------------
# If you know something about your system, you may make it easier for the
# BLACS to translate between C and fortran communicators. If the empty
# macro defininition is left alone, this translation will cause the C
# BLACS to globally block for MPI_COMM_WORLD on calls to BLACS_GRIDINIT
# and BLACS_GRIDMAP. If you choose one of the options for translating
# the context, neither the C or fortran calls will globally block.
# If you are using MPICH, or a derivitive system, you can replace the
# empty macro definition below with the following (note that if you let
# MPICH do the translation between C and fortran, you must also indicate
# here if your system has pointers that are longer than integers. If so,
# define -DPOINTER_64_BITS=1.) For help on setting TRANSCOMM, you can
# run BLACS/INSTALL/xtc_CsameF77 and BLACS/INSTALL/xtc_UseMpich as
# explained in BLACS/INSTALL/README.
# TRANSCOMM = -DUseMpich
#
# If you know that your MPI uses the same handles for fortran and C
# communicators, you can replace the empty macro definition below with
# the macro definition on the following line.
TRANSCOMM = -DPOINTER_64_BITS=1
# -----------------------------------------------------------------------
# TRANSCOMM =
# --------------------------------------------------------------------------
# You may choose to have the BLACS internally call either the C or Fortran77
# interface to MPI by varying the following macro. If TRANSCOMM is left
# empty, the C interface BLACS_GRIDMAP/BLACS_GRIDINIT will globally-block if
# you choose to use the fortran internals, and the fortran interface will
# block if you choose to use the C internals. It is recommended that the
# user leave this macro definition blank, unless there is a strong reason
# to prefer one MPI interface over the other.
# WHATMPI = -DUseF77Mpi
# WHATMPI = -DUseCMpi
# --------------------------------------------------------------------------
WHATMPI = -DUseCMpi
# ---------------------------------------------------------------------------
# Some early versions of MPICH and its derivatives cannot handle user defined
# zero byte data types. If your system has this problem (compile and run
# BLACS/INSTALL/xsyserrors to check if unsure), replace the empty macro
# definition below with the macro definition on the following line.
# SYSERRORS = -DZeroByteTypeBug
# ---------------------------------------------------------------------------
SYSERRORS =
# ------------------------------------------------------------------
# These macros set the debug level for the BLACS. The fastest
# code is produced by BlacsDebugLvl 0. Higher levels provide
# more debug information at the cost of performance. Present levels
# of debug are:
# 0 : No debug information
# 1 : Mainly parameter checking.
# ------------------------------------------------------------------
DEBUGLVL = -DBlacsDebugLvl=$(BLACSDBGLVL)
# -------------------------------------------------------------------------
# All BLACS definitions needed for compile (DEFS1 contains definitions used
# by all BLACS versions).
# -------------------------------------------------------------------------
DEFS1 = -DSYSINC $(SYSINC) $(INTFACE) $(DEFBSTOP) $(DEFCOMBTOP) $(DEBUGLVL)
BLACSDEFS = $(DEFS1) $(SENDIS) $(BUFF) $(TRANSCOMM) $(WHATMPI) $(SYSERRORS)
#=============================================================================
#=============================== End SECTION 2 ===============================
#=============================================================================
#=============================================================================
#=========================== SECTION 3: COMPILERS ============================
#=============================================================================
# The following macros specify compilers, linker/loaders, the archiver,
# and their options. Some of the fortran files need to be compiled with no
# optimization. This is the F77NO_OPTFLAG. The usage of the remaining
# macros should be obvious from the names.
#=============================================================================
F77 = ifort
F77NO_OPTFLAGS =
F77FLAGS = $(F77NO_OPTFLAGS) -O
F77LOADER = $(F77)
F77LOADFLAGS =
CC = gcc
CCFLAGS = -O3
CCLOADER = $(CC)
CCLOADFLAGS =
# --------------------------------------------------------------------------
# The archiver and the flag(s) to use when building an archive (library).
# Also the ranlib routine. If your system has no ranlib, set RANLIB = echo.
# --------------------------------------------------------------------------
ARCH = ar
ARCHFLAGS = r
RANLIB = ranlib
#=============================================================================
#=============================== End SECTION 3 ===============================
#=============================================================================
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############################################################################
#
# Program: ScaLAPACK
#
# Module: SLmake.inc
#
# Purpose: Top-level Definitions
#
# Creation date: February 15, 2000
#
# Modified:
#
# Send bug reports, comments or suggestions to scalapack at cs.utk.edu
#
############################################################################
#
SHELL = /bin/sh
#
# The complete path to the top level of ScaLAPACK directory, usually
# $(HOME)/SCALAPACK
#
home = $(HOME)/install/SCALAPACK
#
# The platform identifier to suffix to the end of library names
#
PLAT = LINUX
#
# BLACS setup. All version need the debug level (0 or 1),
# and the directory where the BLACS libraries are
#
BLACSDBGLVL = 0
BLACSdir = $(HOME)/install/BLACS/LIB
#
# MPI setup; tailor to your system if using MPIBLACS
# Will need to comment out these 6 lines if using PVM
#
USEMPI = -DUsingMpiBlacs
SMPLIB = -L/usr/local/lib -lmpi
BLACSFINIT = $(BLACSdir)/blacsF77init_MPI-$(PLAT)-$(BLACSDBGLVL).a
BLACSCINIT = $(BLACSdir)/blacsCinit_MPI-$(PLAT)-$(BLACSDBGLVL).a
BLACSLIB = $(BLACSdir)/blacs_MPI-$(PLAT)-$(BLACSDBGLVL).a
TESTINGdir = $(home)/TESTING
#
# PVMBLACS setup, uncomment next 6 lines if using PVM
#
#USEMPI =
#SMPLIB = $(PVM_ROOT)/lib/$(PLAT)/libpvm3.a
#BLACSFINIT =
#BLACSCINIT =
#BLACSLIB = $(BLACSdir)/blacs_PVM-$(PLAT)-$(BLACSDBGLVL).a
#TESTINGdir = $(HOME)/pvm3/bin/$(PLAT)
CBLACSLIB = $(BLACSCINIT) $(BLACSLIB) $(BLACSCINIT)
FBLACSLIB = $(BLACSFINIT) $(BLACSLIB) $(BLACSFINIT)
#
# The directories to find the various pieces of ScaLapack
#
PBLASdir = $(home)/PBLAS
SRCdir = $(home)/SRC
TESTdir = $(home)/TESTING
PBLASTSTdir = $(TESTINGdir)
TOOLSdir = $(home)/TOOLS
REDISTdir = $(home)/REDIST
REDISTTSTdir = $(TESTINGdir)
#
# The fortran and C compilers, loaders, and their flags
#
F77 = mpif77
CC = mpicc
NOOPT =
F77FLAGS = -unroll -O2 -xW $(NOOPT)
DRVOPTS = $(F77FLAGS)
CCFLAGS = -O2
SRCFLAG =
F77LOADER = $(F77)
CCLOADER = $(CC)
F77LOADFLAGS =
CCLOADFLAGS =
#
# C preprocessor defs for compilation
# (-DNoChange, -DAdd_, -DUpCase, or -Df77IsF2C)
#
CDEFS = -DAdd_ -DNO_IEEE $(USEMPI)
#
# The archiver and the flag(s) to use when building archive (library)
# Also the ranlib routine. If your system has no ranlib, set RANLIB = echo
#
ARCH = ar
ARCHFLAGS = cr
RANLIB = ranlib
#
# The name of the libraries to be created/linked to
#
SCALAPACKLIB = $(home)/libscalapack.a
BLASLIB = -L/opt/acml/gnu64/lib -lacml -lg2c
#
PBLIBS = $(SCALAPACKLIB) $(FBLACSLIB) $(BLASLIB) $(SMPLIB)
PRLIBS = $(SCALAPACKLIB) $(CBLACSLIB) $(SMPLIB)
RLIBS = $(SCALAPACKLIB) $(FBLACSLIB) $(CBLACSLIB) $(BLASLIB) $(SMPLIB)
LIBS = $(PBLIBS)
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current:FOPT:-FR -w -O3 -xW -ip -align -pad
current:FPOPT:-FR -w -O3 -xW -ip -align -pad
current:LDFLAGS:-L../SRC_lib -L/opt/acml/gnu64/lib -L/home/alex/libs/goto -L/usr/local/lib
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lgoto -lacml -lg2c
current:RP_LIBS:/home/alex/libs/scalapack/libscalapack.a /home/alex/libs/blacs/blacsF77init.a /home/alex/libs/blacs/blacsCinit.a /home/alex/libs/blacs/blacs.a -lgoto -lacml -lg2c
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
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