Commit 5fd62b76 by Francois Gygi

release 1.16.0


git-svn-id: http://qboxcode.org/svn/qb/trunk@241 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 1b4e60ba
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.24 2004-05-20 00:21:55 fgygi Exp $
# $Id: Makefile,v 1.25 2004-06-02 21:40:40 fgygi Exp $
#------------------------------------------------------------------------------
#
include $(TARGET).mk
......@@ -28,7 +28,7 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
MDWavefunctionStepper.o SDIonicStepper.o MDIonicStepper.o \
PSDWavefunctionStepper.o PSDAWavefunctionStepper.o \
SDCellStepper.o ConfinementPotential.o Preconditioner.o \
release.o isodate.o
release.o isodate.o $(PLTOBJECTS)
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
SamplePrint: SamplePrint.o SamplePrintHandlers.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
......
......@@ -3,7 +3,7 @@
# fpmd.mk
#
#-------------------------------------------------------------------------------
# $Id: fpmd.mk,v 1.2 2004-06-01 22:46:21 fgygi Exp $
# $Id: fpmd.mk,v 1.3 2004-06-02 21:40:40 fgygi Exp $
#
PLT=LINUX
#-------------------------------------------------------------------------------
......@@ -18,6 +18,8 @@
-D_FILE_OFFSET_BITS=64 -DUSE_MPI -DSCALAPACK -DADD_ \
-DAPP_NO_THREADS -DXML_USE_NO_THREADS
PLTOBJECTS = readTSC.o
FFTWDIR=$(HOME)/fftw/linux-pc-fpmd/fftw-2.1.3/fftw
BLASDIR=/usr/lib
......@@ -58,3 +60,6 @@
PLIBS = $(SCALAPACKLIB) $(PBLASLIB) $(TOOLSLIB) $(REDISTLIB) $(CBLACSLIB)
#-------------------------------------------------------------------------------
.C.s:
$(CXX) $(CXXFLAGS) $(INCLUDE) -S $<
#-------------------------------------------------------------------------------
#-------------------------------------------------------------------------------
#
# fpmd.mk
#
#-------------------------------------------------------------------------------
# $Id: fpmd_sse2.mk,v 1.1 2004-06-02 21:40:40 fgygi Exp $
#
PLT=LINUX
#-------------------------------------------------------------------------------
GCCDIR=/usr/apps/gcc/3.3.2
MPIDIR=/usr/apps/mpich/1.2.5
XERCESCDIR=/home/fgygi/software/xml/xerces-c-${PLT}
CXX=icc
LD=$(CXX)
PLTFLAGS += -DUSE_SSE2 -DUSE_FFTW -DUSE_CSTDIO_LFS -D_LARGEFILE_SOURCE \
-D_FILE_OFFSET_BITS=64 -DUSE_MPI -DSCALAPACK -DADD_ \
-DAPP_NO_THREADS -DXML_USE_NO_THREADS
PLTOBJECTS = readTSC.o
FFTWDIR=$(HOME)/fftw/linux-pc-fpmd/fftw-2.1.3/fftw
BLASDIR=/usr/lib
INCLUDE = -I$(MPIDIR)/include -I$(FFTWDIR) -I$(XERCESCDIR)/include
CXXFLAGS= -O3 -xW -Zp16 \
-D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS)
LIBPATH = -L$(FFTWDIR) -L/usr/X11R6/lib \
-L$(MPIDIR)/lib -L $(BLASDIR) -L $(GCCDIR)/lib -L$(XERCESCDIR)/lib
LIBS = $(PLIBS) -lfftw -llapack -lblas -lm -lmpich -lpmpich -lmpich \
-lg2c -lxerces-c
LDFLAGS = $(LIBPATH) $(LIBS)
# Blacs libraries
BLACSDBGLVL = 0
BLACSdir = /home/casc/repository/fpmd/software/BLACS/LIB
BLACSFINIT = $(BLACSdir)/blacsF77init_MPI-$(PLT)-$(BLACSDBGLVL).a
BLACSCINIT = $(BLACSdir)/blacsCinit_MPI-$(PLT)-$(BLACSDBGLVL).a
BLACSLIB = $(BLACSdir)/blacs_MPI-$(PLT)-$(BLACSDBGLVL).a
CBLACSLIB = $(BLACSCINIT) $(BLACSLIB) $(BLACSCINIT)
FBLACSLIB = $(BLACSFINIT) $(BLACSLIB) $(BLACSFINIT)
# Scalapack libraries
SCALAPACK_DIR = /home/casc/repository/fpmd/lib
PBLASLIB = $(SCALAPACK_DIR)/pblas_$(PLT).a
SCALAPACKLIB = $(SCALAPACK_DIR)/scalapack_$(PLT).a
TOOLSLIB = $(SCALAPACK_DIR)/tools_$(PLT).a
REDISTLIB = $(SCALAPACK_DIR)/redist_$(PLT).a
LAPACKLIB = -llapack
BLASLIB = -lblas
# Parallel libraries
PLIBS = $(SCALAPACKLIB) $(PBLASLIB) $(TOOLSLIB) $(REDISTLIB) $(CBLACSLIB)
#-------------------------------------------------------------------------------
.C.s:
$(CXX) $(CXXFLAGS) $(INCLUDE) -S $<
#-------------------------------------------------------------------------------
......@@ -3,7 +3,7 @@
# mcr.mk
#
#-------------------------------------------------------------------------------
# $Id: mcr.mk,v 1.6 2004-06-01 22:42:07 fgygi Exp $
# $Id: mcr.mk,v 1.7 2004-06-02 21:40:40 fgygi Exp $
#
PLT=LINUX
#-------------------------------------------------------------------------------
......@@ -11,6 +11,7 @@
MPIDIR=/usr/lib/mpi
XERCESCDIR=$(HOME)/software/xml/icc-7.0/xerces-c-src2_2_0
XERCESCLIBDIR=/usr/apps/qbox/lib
PLTOBJECTS = readTSC.o
CXX=icc
LD=$(CXX)
......@@ -67,3 +68,7 @@
PLIBS = $(SCALAPACKLIB) $(PBLASLIB) $(TOOLSLIB) $(REDISTLIB) $(CBLACSLIB)
#-------------------------------------------------------------------------------
#-------------------------------------------------------------------------------
.C.s:
$(CXX) $(CXXFLAGS) $(INCLUDE) -S $<
#-------------------------------------------------------------------------------
#-------------------------------------------------------------------------------
#
# mcr.mk
#
#-------------------------------------------------------------------------------
# $Id: mcr_sse2.mk,v 1.1 2004-06-02 21:40:40 fgygi Exp $
#
PLT=LINUX
#-------------------------------------------------------------------------------
GCCDIR=/usr/lib/gcc-lib/i386-redhat-linux/egcs-2.91.66
MPIDIR=/usr/lib/mpi
XERCESCDIR=$(HOME)/software/xml/icc-7.0/xerces-c-src2_2_0
XERCESCLIBDIR=/usr/apps/qbox/lib
PLTOBJECTS = readTSC.o
CXX=icc
LD=$(CXX)
PLTFLAGS += -DUSE_SSE2 -DUSE_FFTW -DUSE_CSTDIO_LFS -D_LARGEFILE_SOURCE \
-D_FILE_OFFSET_BITS=64 -DUSE_MPI -DSCALAPACK -DADD_ \
-DAPP_NO_THREADS -DXML_USE_NO_THREADS
FFTWDIR=$(HOME)/fftw/linux-pc-icc/fftw-2.1.3/fftw
BLASDIR=/opt/intel/mkl/lib/32
#PAPIDIR=/usr/local/tools/papi
#INCLUDE = -I$(MPIDIR)/include -I$(FFTWDIR) -I$(XERCESCDIR)/include \
# -I$(PAPIDIR)/include
INCLUDE = -I$(MPIDIR)/include -I$(FFTWDIR) -I$(XERCESCDIR)/include
CXXFLAGS= -g -O3 -xW -Zp16 \
-D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS)
LIBPATH = -L$(GCCDIR)/lib -L$(FFTWDIR) -L/usr/X11R6/lib \
-L$(MPIDIR)/lib -L$(BLASDIR) -L/usr/lib \
-L$(XERCESCLIBDIR)
LIBS = $(PLIBS) $(GCCDIR)/libg2c.a -lfftw \
-lmkl_p4 -lmkl_lapack -lm -lmpi -lpmpi \
-lelan -lelan3 -openmp -lrmscall -lxerces-c
LDFLAGS = $(LIBPATH) $(LIBS)
PLAT=INTEL
# Blacs libraries
BLACSDBGLVL = 0
BLACSdir = $(HOME)/lib
BLACSFINIT = $(BLACSdir)/blacsF77init_MPI-$(PLAT)-$(BLACSDBGLVL).a
BLACSCINIT = $(BLACSdir)/blacsCinit_MPI-$(PLAT)-$(BLACSDBGLVL).a
BLACSLIB = $(BLACSdir)/blacs_MPI-$(PLAT)-$(BLACSDBGLVL).a
CBLACSLIB = $(BLACSCINIT) $(BLACSLIB) $(BLACSCINIT)
FBLACSLIB = $(BLACSFINIT) $(BLACSLIB) $(BLACSFINIT)
# Scalapack libraries
SCALAPACK_DIR = $(HOME)/lib
PBLASLIB = $(SCALAPACK_DIR)/pblas_$(PLAT).a
SCALAPACKLIB = $(SCALAPACK_DIR)/scalapack_$(PLAT).a
TOOLSLIB = $(SCALAPACK_DIR)/tools_$(PLAT).a
REDISTLIB = $(SCALAPACK_DIR)/redist_$(PLAT).a
#LAPACKLIB = -llapack
#BLASLIB = -lblas
LAPACKLIB = -lmkl_lapack
BLASLIB = -lmkl
# Parallel libraries
PLIBS = $(SCALAPACKLIB) $(PBLASLIB) $(TOOLSLIB) $(REDISTLIB) $(CBLACSLIB)
#-------------------------------------------------------------------------------
#-------------------------------------------------------------------------------
.C.s:
$(CXX) $(CXXFLAGS) $(INCLUDE) -S $<
#-------------------------------------------------------------------------------
......@@ -52,6 +52,11 @@ Mon May 3 16:34:49 PDT 2004
xlC 6.0 is broken when using the -D_LARGE_FILES macro. Reverted to
USE_CSTDIO_LFS for large file support as on mcr.
--------------------------------------------------------------------------------
rel1_16_0
Implemented l=1,l=2 non-local stress.
Modified UnitCell.C to avoid infinite loops due to finite precision.
Modified mcr.mk to use library mkl_p4 instead of mkl: -lmkl_p4 before -lmkl
--------------------------------------------------------------------------------
rel1_15_2
Ecut.h: exit without any action if ecut is same as current value. Caused
zeroing of the wavefunction velocity when used in a redundant manner.
......
///////////////////////////////////////////////////////////////////////////////
//
// readTSC.C
//
///////////////////////////////////////////////////////////////////////////////
long long readTSC(void)
{
union { long long complete; unsigned int part[2]; } ticks;
__asm__ ("rdtsc; mov %%eax,%0;mov %%edx,%1"
: "=mr" (ticks.part[0]),
"=mr" (ticks.part[1])
: /* no inputs */
: "eax", "edx");
return ticks.complete;
}
///////////////////////////////////////////////////////////////////////////////
//
// readTSC.h
//
///////////////////////////////////////////////////////////////////////////////
#ifndef READTSC_H
long long readTSC(void);
#endif
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