libsma.so error

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libsma.so error

Postby zugangmao » Thu May 22, 2014 2:39 pm

Hello vasp fellows,
I tried to compile vasp 4.6 in my new notebook. Compiled without issues. But when I run vasp, it says:
/vasp: error while loading shared libraries: libsma.so: cannot open shared object file: No such file or directory

I don't have this file in my linux(ubuntu). Please help.

Thanks!
<span class='smallblacktext'>[ Edited ]</span>
Last edited by zugangmao on Thu May 22, 2014 2:39 pm, edited 1 time in total.
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libsma.so error

Postby admin » Mon May 26, 2014 7:35 am

please check whether you have a consistent installation of your Fortran compiler and the BLAS on your notebook, I suppose any routines from libsma are called from other library functions.
Last edited by admin on Mon May 26, 2014 7:35 am, edited 1 time in total.
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libsma.so error

Postby zugangmao » Tue May 27, 2014 4:40 pm

deleted
<span class='smallblacktext'>[ Edited Tue May 27 2014, 05:58PM ]</span>
Last edited by zugangmao on Tue May 27, 2014 4:40 pm, edited 1 time in total.
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libsma.so error

Postby zugangmao » Tue May 27, 2014 5:01 pm

Here is my makefile below:

.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 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 BLAS
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
# 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
# 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
# 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/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:
# 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)
#-----------------------------------------------------------------------

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 -fpp -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=-O3 -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/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
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
BLAS= /home/gautam/Downloads/xianyi-OpenBLAS-4d42368/libopenblas_sandybridgep-r0.2.9.rc2.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= -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 required
LINK =
# 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 = fftw3d.o fft3dlib.o /usr/local/lib/libfftw.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.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

# fftw.3.0.1 is slighly faster and should be used if available
#FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/libs/fftw-3.0.1/lib/libfftw3.a

#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
BASIC= symmetry.o symlib.o lattlib.o random.o

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

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -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 *.F

main.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.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: 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 -fpp -lowercase -O1 -tpp7 -xW -prefetch- -unroll0 -e95 -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -fpp -lowercase -O1 -c $*$(SUFFIX)

radial.o : radial.F
$(CPP)
$(FC) -FR -fpp -lowercase -O1 -c $*$(SUFFIX)

symlib.o : symlib.F
$(CPP)
$(FC) -FR -fpp -lowercase -O1 -c $*$(SUFFIX)

symmetry.o : symmetry.F
$(CPP)
$(FC) -FR -fpp -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -fpp -lowercase -O1 -c $*$(SUFFIX)

broyden.o : broyden.F
$(CPP)
$(FC) -FR -fpp -lowercase -O2 -c $*$(SUFFIX)

us.o : us.F
$(CPP)
$(FC) -FR -fpp -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
$(CPP)
$(FC) -FR -fpp -lowercase -O0 -c $*$(SUFFIX)

LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -fpp -lowercase -O2 -c $*$(SUFFIX)
Last edited by zugangmao on Tue May 27, 2014 5:01 pm, edited 1 time in total.
zugangmao
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libsma.so error

Postby zugangmao » Tue May 27, 2014 5:56 pm

I tried to use newest intel compiler 12 and got the error below:
make
./preprocess <fft3dlib.F | /usr/bin/cpp -P -C -traditional >fft3dlib.f90 -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
/opt/intel/bin/ifort -FR -fpp -lowercase -O1 -tpp7 -xW -prefetch- -unroll0 -e95 -vec_report3 -c fft3dlib.f90
ifort: command line remark #10010: option '-lowercase' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10148: option '-tpp7' not supported
ifort: command line remark #10279: option '-xW' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line remark #10148: option '-prefetch-' not supported
fft3dlib.f90(195): error #8226: The variable typing occurred after the DATA statement and changed its implicit typing. [IWOFF]
SAVE IWOFF,MAXOLD
-----------^
fft3dlib.f90(195): error #8226: The variable typing occurred after the DATA statement and changed its implicit typing. [MAXOLD]
SAVE IWOFF,MAXOLD
-----------------^
fft3dlib.f90(1161): error #8226: The variable typing occurred after the DATA statement and changed its implicit typing. [IWOFF]
SAVE IWOFF,MAXOLD
-----------^
fft3dlib.f90(1161): error #8226: The variable typing occurred after the DATA statement and changed its implicit typing. [MAXOLD]
SAVE IWOFF,MAXOLD
-----------------^
fft3dlib.f90(1676): error #6033: Sharing of a DO termination statement by more than one DO statement is an obsolescent feature in Fortran 95. Use an END DO or CONTINUE statement for each DO statement. [20]
20 CONTINUE
---^
fft3dlib.f90(1753): error #7342: The computed GOTO statement is an obsolescent feature in Fortran 95.
GOTO (10,50,90,130,170,210,250),IGO
------^
fft3dlib.f90(1768): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(1796): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(1829): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(1862): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(1907): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(1945): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(1998): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2049): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2126): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2190): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2275): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2366): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2517): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2599): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2674): error #7342: The computed GOTO statement is an obsolescent feature in Fortran 95.
GOTO (10,50,90,130,170,210,250),IGO
------^
fft3dlib.f90(2689): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2717): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2750): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2783): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2828): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2866): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2919): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(2970): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
fft3dlib.f90(3047): error #6477: Fortran 95 does not allow this statement or directive.
!DIR$ IVDEP
------^
/tmp/ifort92YtqM.i90(3509): catastrophic error: Too many errors, exiting
compilation aborted for fft3dlib.f90 (code 1)
make: *** [fft3dlib.o] Error 1


<span class='smallblacktext'>[ Edited Tue May 27 2014, 06:40PM ]</span>
Last edited by zugangmao on Tue May 27, 2014 5:56 pm, edited 1 time in total.
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