convert utility not found- ffttest fail
Posted: Thu Sep 11, 2008 6:26 am
Dear All,
We are trying to compile VASP.4.6. It compiles successfully!! with following make file but failes to compile ffttest and dgemmtest.
system:
- dual cpu - Intel Xeon Quadcore, so 8 cores in sum in
- Red-Hat linux 5 (X86-64), 64 bit
- Intel Fortran-Compiler 10.1
- Intel C/C++-Compiler 10.1
- LAM-MPI 7.1.4
- Intel MKL 10.0.1.014
- Vasp 4.6
steps:
-i have already Working lam-mpi with PWSCF
-Working MKL
-vasp library builded successfully
*****************************************************************************************
makefile :
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for P4 systems
.
.
.
# 3c) mindblowing fast SSE2 (4 GFlops on P4, 2.53 GHz)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f90
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
#FC=/opt/intel/fce/10.1.012/bin/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)
#-----------------------------------------------------------------------
# possible options for CPP:
.
..
# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)
#-----------------------------------------------------------------------
CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -Davoidalloc -DMPI -DIFC \
-DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
#-----------------------------------------------------------------------
FFLAGS = -FR -lowercase -assume byterecl
#-----------------------------------------------------------------------
# optimization
.
..
.
# -tpp7 P4 optimization
#-----------------------------------------------------------------------
OFLAG=-O1 -xW -tpp7
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# on P4, VASP 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 $(ATLASHOME)/libatlas.a
# use the mkl Intel libraries for p4 (www.intel.com)
# mkl.5.1
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
BLAS=-L/opt/intel/mkl/10.0.1.014/lib/em64t/ -lmkl_em64t -lguide -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
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#BLAS= /opt/libs/libgoto/libgoto_p4_512-r0.6.so
# LAPACK, simplest use vasp.4.lib/lapack_double
LAPACK= ../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=/opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.a
#-----------------------------------------------------------------------
LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking (for compiler version 6.X, 7.1) nothing is required
LINK =-L/opt/intel/fce/10.1.012/lib -lsvml
# compiler version 7.0 generates some vector statments which are located
# in the svml library, add the LIBPATH and the library (just in case)
#LINK = -L/opt/intel/compiler70/ia32/lib/ -lsvml
#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.3.0.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
#FFT3D = fft3dfurth.o fft3dlib.o
FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.1.014/lib/em64t/libfftw3xf_intel.a
#=======================================================================
# MPI section, uncomment the following lines
.
..
..
# suggested above, you can use the following line
#-----------------------------------------------------------------------
FC=/opt/MPI/lam-7.1.4/lam/bin/mpif90
FCL=$(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)
#-----------------------------------------------------------------------
CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
-DMPI_BLOCK=500 \
# -DRPROMU_DGEMV -DRACCMU_DGEMV -DscaLAPACK
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
BLACS=$(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) $(BLAS)
# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.1.014/lib/em64t/libfftw3xf_intel.a
# fftw.3.0.1 is slighly faster and should be used if available
#FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.1.014/lib/em64t/libfftw3xf_intel.a
#-----------------------------------------------------------------------
# general rules and compile lines
.
...
.
No change in all these sections..
*********************************************************************************
Compiling with this make file does not end with any error but compiling dgemmtest gives
-------------------------------------------------------------------------------------------------
[pratik@localhost vasp.4.6]$ make dgemmtest
./preprocess <dgemmtest.F | /usr/bin/cpp -P -C -traditional >dgemmtest.f90 -DMPI -DHOST=\"LinuxIFC\" -DIFC -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DMPI_BLOCK=500
/opt/MPI/lam-7.1.4/lam/bin/mpif90 -FR -lowercase -assume byterecl -O1 -xW -tpp7 -c dgemmtest.f90
ifort: command line remark #10148: option '-tp' not supported
/opt/MPI/lam-7.1.4/lam/bin/mpif90 -o dgemmtest -L/opt/intel/fce/10.1.012/lib -lsvml dgemmtest.o random.o base.o -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o -L/opt/intel/mkl/10.0.1.014/lib/em64t/ -lmkl_em64t -lguide -lpthread
dgemmtest.o: In function `MAIN__':
dgemmtest.f90:(.text+0x49a): undefined reference to `m_exit_'
random.o: In function `rmarin_':
random.f90:(.text+0xb4): undefined reference to `m_exit_'
/opt/MPI/lam-7.1.4/lam/bin/mpif90: No such file or directory
make: *** [dgemmtest] Error 1
----------------------------------------------------------------------------------------------------
and compiling ffttest gives
-----------------------------------------------------------------------------------------------------------
[pratik@localhost vasp.4.6]$ make ffttest
/opt/MPI/lam-7.1.4/lam/bin/mpif90 -o ffttest -L/opt/intel/fce/10.1.012/lib -lsvml ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o fftmpi.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.1.014/lib/em64t/libfftw3xf_intel.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o -L/opt/intel/mkl/10.0.1.014/lib/em64t/ -lmkl_em64t -lguide -lpthread
fftmpi_map.o: In function `mapset_':
fftmpi_map.f90:(.text+0x1977): undefined reference to `sort_redis_asc_'
fftmpi_map.f90:(.text+0x1c2e): undefined reference to `sort_redis_asc_'
/opt/MPI/lam-7.1.4/lam/bin/mpif90: No such file or directory
make: *** [ffttest] Error 1
---------------------------------------------------------------------------------------------------------
I guess this is due to the format of mpif.h file. To convert it from F77 to f90 I am not able to find "convert" utility in ~/src/vasp.4.6/ or on ftp server files.
Thank you
Pratik Dhuvad
MSU Baroda, India
We are trying to compile VASP.4.6. It compiles successfully!! with following make file but failes to compile ffttest and dgemmtest.
system:
- dual cpu - Intel Xeon Quadcore, so 8 cores in sum in
- Red-Hat linux 5 (X86-64), 64 bit
- Intel Fortran-Compiler 10.1
- Intel C/C++-Compiler 10.1
- LAM-MPI 7.1.4
- Intel MKL 10.0.1.014
- Vasp 4.6
steps:
-i have already Working lam-mpi with PWSCF
-Working MKL
-vasp library builded successfully
*****************************************************************************************
makefile :
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for P4 systems
.
.
.
# 3c) mindblowing fast SSE2 (4 GFlops on P4, 2.53 GHz)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f90
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
#FC=/opt/intel/fce/10.1.012/bin/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)
#-----------------------------------------------------------------------
# possible options for CPP:
.
..
# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)
#-----------------------------------------------------------------------
CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -Davoidalloc -DMPI -DIFC \
-DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
#-----------------------------------------------------------------------
FFLAGS = -FR -lowercase -assume byterecl
#-----------------------------------------------------------------------
# optimization
.
..
.
# -tpp7 P4 optimization
#-----------------------------------------------------------------------
OFLAG=-O1 -xW -tpp7
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# on P4, VASP 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 $(ATLASHOME)/libatlas.a
# use the mkl Intel libraries for p4 (www.intel.com)
# mkl.5.1
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
BLAS=-L/opt/intel/mkl/10.0.1.014/lib/em64t/ -lmkl_em64t -lguide -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
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#BLAS= /opt/libs/libgoto/libgoto_p4_512-r0.6.so
# LAPACK, simplest use vasp.4.lib/lapack_double
LAPACK= ../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=/opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.a
#-----------------------------------------------------------------------
LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking (for compiler version 6.X, 7.1) nothing is required
LINK =-L/opt/intel/fce/10.1.012/lib -lsvml
# compiler version 7.0 generates some vector statments which are located
# in the svml library, add the LIBPATH and the library (just in case)
#LINK = -L/opt/intel/compiler70/ia32/lib/ -lsvml
#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.3.0.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
#FFT3D = fft3dfurth.o fft3dlib.o
FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.1.014/lib/em64t/libfftw3xf_intel.a
#=======================================================================
# MPI section, uncomment the following lines
.
..
..
# suggested above, you can use the following line
#-----------------------------------------------------------------------
FC=/opt/MPI/lam-7.1.4/lam/bin/mpif90
FCL=$(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)
#-----------------------------------------------------------------------
CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
-DMPI_BLOCK=500 \
# -DRPROMU_DGEMV -DRACCMU_DGEMV -DscaLAPACK
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
BLACS=$(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) $(BLAS)
# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.1.014/lib/em64t/libfftw3xf_intel.a
# fftw.3.0.1 is slighly faster and should be used if available
#FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.1.014/lib/em64t/libfftw3xf_intel.a
#-----------------------------------------------------------------------
# general rules and compile lines
.
...
.
No change in all these sections..
*********************************************************************************
Compiling with this make file does not end with any error but compiling dgemmtest gives
-------------------------------------------------------------------------------------------------
[pratik@localhost vasp.4.6]$ make dgemmtest
./preprocess <dgemmtest.F | /usr/bin/cpp -P -C -traditional >dgemmtest.f90 -DMPI -DHOST=\"LinuxIFC\" -DIFC -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DMPI_BLOCK=500
/opt/MPI/lam-7.1.4/lam/bin/mpif90 -FR -lowercase -assume byterecl -O1 -xW -tpp7 -c dgemmtest.f90
ifort: command line remark #10148: option '-tp' not supported
/opt/MPI/lam-7.1.4/lam/bin/mpif90 -o dgemmtest -L/opt/intel/fce/10.1.012/lib -lsvml dgemmtest.o random.o base.o -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o -L/opt/intel/mkl/10.0.1.014/lib/em64t/ -lmkl_em64t -lguide -lpthread
dgemmtest.o: In function `MAIN__':
dgemmtest.f90:(.text+0x49a): undefined reference to `m_exit_'
random.o: In function `rmarin_':
random.f90:(.text+0xb4): undefined reference to `m_exit_'
/opt/MPI/lam-7.1.4/lam/bin/mpif90: No such file or directory
make: *** [dgemmtest] Error 1
----------------------------------------------------------------------------------------------------
and compiling ffttest gives
-----------------------------------------------------------------------------------------------------------
[pratik@localhost vasp.4.6]$ make ffttest
/opt/MPI/lam-7.1.4/lam/bin/mpif90 -o ffttest -L/opt/intel/fce/10.1.012/lib -lsvml ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o fftmpi.o fftmpi_map.o fft3dlib.o /opt/intel/mkl/10.0.1.014/lib/em64t/libfftw3xf_intel.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o -L/opt/intel/mkl/10.0.1.014/lib/em64t/ -lmkl_em64t -lguide -lpthread
fftmpi_map.o: In function `mapset_':
fftmpi_map.f90:(.text+0x1977): undefined reference to `sort_redis_asc_'
fftmpi_map.f90:(.text+0x1c2e): undefined reference to `sort_redis_asc_'
/opt/MPI/lam-7.1.4/lam/bin/mpif90: No such file or directory
make: *** [ffttest] Error 1
---------------------------------------------------------------------------------------------------------
I guess this is due to the format of mpif.h file. To convert it from F77 to f90 I am not able to find "convert" utility in ~/src/vasp.4.6/ or on ftp server files.
Thank you
Pratik Dhuvad
MSU Baroda, India