VASP 4.6 compile
Posted: Tue Jan 26, 2010 6:02 am
Hi
I am trying to complile VASP 4.6 in an SGI Altrix with the following code. If someone can show me what is the problem, that will be great.
Thanks
Tawhid
ifort -FR -lowercase -O1 -tpp7 -xW -prefetch- -prev_div -unroll0 -e95 -vec_report3 -c fft3dlib.f90
ifort: command line remark #10148: option '-tp' not supported
ifort: command line warning #10006: ignoring unknown option '-xW'
ifort: command line warning #10156: ignoring option '-p'; no argument required
ifort: command line warning #10156: ignoring option '-v'; no argument required
./preprocess <main.F | /usr/bin/cpp -P -C -traditional >main.f90 -DHOST=\"LinuxIFC\" -Dkind8 -DNGZhalf -DNGXhalf -DMPI -DPGF90 -Davoidalloc -DRPROMU_DGEMV -DRACCMU_DGEMV -DscaLAPACK
ifort -FR -lowercase -FR -O0 -c main.f90
rm -f vasp
ifort -o vasp main.o linpack_double.o 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 symmetry.o symlib.o lattlib.o random.o 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.o fftmpi.o fftmpi_map.o fft3dlib.o -L /usr/local/intel/mkl/10.0.3.020/lib/64 -lmkl_scalapack_lp64 -lmkl_blacs_sgimpt_lp64 -Wl,-Bstatic -Wl,--start-group -L /usr/local/intel/mkl/10.0.3.020/lib/64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -Wl,-Bdynamic -lguide -lpthread -lmpi -L./ -ldmy
main.o: In function `MAIN__':
main.f90:(.text+0x302): undefined reference to `timing_'
main.f90:(.text+0xb2a2): undefined reference to `rdatab_'
main.f90:(.text+0x75682): undefined reference to `rdatab_'
main.f90:(.text+0x76102): undefined reference to `rdatab_'
main.f90:(.text+0x79c02): undefined reference to `vtime_'
main.f90:(.text+0x7c472): undefined reference to `vtime_'
main.f90:(.text+0x7d642): undefined reference to `vtime_'
main.f90:(.text+0x7d852): undefined reference to `wforce_'
main.f90:(.text+0x7f4d2): undefined reference to `rdatab_'
main.f90:(.text+0x81e22): undefined reference to `vtime_'
main.f90:(.text+0x823f2): undefined reference to `vtime_'
main.f90:(.text+0x82d32): undefined reference to `vtime_'
main.f90:(.text+0x84412): undefined reference to `vtime_'
main.f90:(.text+0x85962): undefined reference to `vtime_'
main.o:main.f90:(.text+0x85a62): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0xdf7f2): undefined reference to `wforce_'
main.f90:(.text+0xe2f22): undefined reference to `wforce_'
main.f90:(.text+0xe4172): undefined reference to `wforce_'
main.f90:(.text+0xe9a92): undefined reference to `wforce_'
main.f90:(.text+0xe9bd2): undefined reference to `vtime_'
main.f90:(.text+0xeb282): undefined reference to `vtime_'
main.f90:(.text+0xeb5d2): undefined reference to `vtime_'
main.f90:(.text+0xede42): undefined reference to `vtime_'
main.f90:(.text+0xeec02): undefined reference to `vtime_'
main.o:main.f90:(.text+0xeed02): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0xf54f2): undefined reference to `wforce_'
main.f90:(.text+0xf8e42): undefined reference to `reopen_'
main.f90:(.text+0xfc842): undefined reference to `reopen_'
main.f90:(.text+0xfe202): undefined reference to `wforce_'
main.f90:(.text+0x1015f2): undefined reference to `vtime_'
main.f90:(.text+0x1021c2): undefined reference to `vtime_'
main.f90:(.text+0x114bc2): undefined reference to `vtime_'
main.f90:(.text+0x115022): undefined reference to `vtime_'
main.f90:(.text+0x115302): undefined reference to `vtime_'
main.o:main.f90:(.text+0x1153c2): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0x1244e2): undefined reference to `timing_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x119a2): undefined reference to `wforce_'
main_mpi.o: In function `main_mpi_mp_init_mpi_':
main_mpi.f90:(.text+0x6a2): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x812): undefined reference to `rdatab_'
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0x22d2): undefined reference to `reopen_'
poscar.o: In function `poscar_mp_rd_poscar_':
poscar.f90:(.text+0x4c02): undefined reference to `nitems_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0xd6f2): undefined reference to `nitems_'
poscar.f90:(.text+0xddb2): undefined reference to `nitems_'
poscar.f90:(.text+0xe5d2): undefined reference to `nitems_'
ini.o: In function `memory_check_':
ini.f90:(.text+0xc2): undefined reference to `timing_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0x179c2): undefined reference to `length_'
nonlr.o: In function `nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0x19562): undefined reference to `rdatab_'
charge.o: In function `gga_compat_mode_':
charge.f90:(.text+0x2a2): undefined reference to `rdatab_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x5f32): undefined reference to `rdatab_'
constrmag.f90:(.text+0x6612): undefined reference to `rdatab_'
constrmag.f90:(.text+0x69e2): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0x1a472): more undefined references to `rdatab_' follow
dos.o: In function `delstp_':
dos.f90:(.text+0x412): undefined reference to `errf_'
dos.f90:(.text+0x5f2): undefined reference to `errf_'
dos.o: In function `densta_$denmp_??unw':
dos.f90:(.text+0x4d22): undefined reference to `errf_'
dos.f90:(.text+0x4eb2): undefined reference to `errf_'
dos.f90:(.text+0x51c2): undefined reference to `errf_'
dos.o:dos.f90:(.text+0x5372): more undefined references to `errf_' follow
chain.o: In function `chain_mp_chain_init_':
chain.f90:(.text+0x2cd2): undefined reference to `rdatab_'
LDApU.o: In function `ldaplusu_module_mp_ldau_reader_':
LDApU.f90:(.text+0x1c2b2): undefined reference to `rdatab_'
LDApU.f90:(.text+0x1c452): undefined reference to `rdatab_'
LDApU.f90:(.text+0x1c9e2): undefined reference to `rdatab_'
LDApU.f90:(.text+0x1cc52): undefined reference to `rdatab_'
LDApU.o:LDApU.f90:(.text+0x1cef2): more undefined references to `rdatab_' follow
ebs.o: In function `ebs_mp_fewald_':
ebs.f90:(.text+0xac2): undefined reference to `vtime_'
ebs.f90:(.text+0x4382): undefined reference to `errfc_'
ebs.f90:(.text+0x4632): undefined reference to `errfc_'
ebs.f90:(.text+0x4e92): undefined reference to `errfc_'
ebs.f90:(.text+0x5322): undefined reference to `errfc_'
reader.o: In function `reader_':
reader.f90:(.text+0x882): undefined reference to `rdatab_'
reader.f90:(.text+0xb52): undefined reference to `strip_'
reader.f90:(.text+0xc82): undefined reference to `rdatab_'
reader.f90:(.text+0xdf2): undefined reference to `rdatab_'
reader.f90:(.text+0x10b2): undefined reference to `rdatab_'
reader.f90:(.text+0x11c2): undefined reference to `strip_'
reader.f90:(.text+0x11e2): undefined reference to `lower_'
reader.f90:(.text+0x1372): undefined reference to `rdatab_'
reader.f90:(.text+0x15a2): undefined reference to `strip_'
reader.f90:(.text+0x15c2): undefined reference to `upper_'
reader.f90:(.text+0x16d2): undefined reference to `rdatab_'
reader.f90:(.text+0x1862): undefined reference to `rdatab_'
reader.f90:(.text+0x1932): undefined reference to `strip_'
reader.f90:(.text+0x1ab2): undefined reference to `rdatab_'
reader.f90:(.text+0x1c32): undefined reference to `rdatab_'
reader.f90:(.text+0x1d92): undefined reference to `rdatab_'
reader.f90:(.text+0x1f32): undefined reference to `rdatab_'
reader.f90:(.text+0x2192): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x2332): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0xd832): undefined reference to `strip_'
reader.f90:(.text+0xd852): undefined reference to `upper_'
reader.f90:(.text+0xda52): undefined reference to `rdatab_'
reader.f90:(.text+0xdc32): undefined reference to `rdatab_'
reader.f90:(.text+0xddc2): undefined reference to `rdatab_'
reader.f90:(.text+0x12b32): undefined reference to `rdatab_'
reader.f90:(.text+0x12ed2): undefined reference to `rdatab_'
reader.f90:(.text+0x13002): undefined reference to `strip_'
reader.f90:(.text+0x133b2): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0xccf2): undefined reference to `rdatab_'
writer.f90:(.text+0xcf92): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0xd2): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x4c72): undefined reference to `nitems_'
fileio.f90:(.text+0x4d92): undefined reference to `subwrd_'
fileio.f90:(.text+0x4dd2): undefined reference to `chkint_'
fileio.f90:(.text+0x4e72): undefined reference to `strip_'
dipol.o: In function `mdipol_mp_field_reader_':
dipol.f90:(.text+0xab62): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x952): undefined reference to `vtime_'
electron.f90:(.text+0x2052): undefined reference to `vtime_'
electron.f90:(.text+0x2272): undefined reference to `vtime_'
electron.f90:(.text+0x2392): undefined reference to `vtime_'
electron.f90:(.text+0x2552): undefined reference to `vtime_'
electron.o:electron.f90:(.text+0x26d2): more undefined references to `vtime_' follow
electron.o: In function `elmin_':
electron.f90:(.text+0xa7d2): undefined reference to `rdatab_'
electron.f90:(.text+0xb5e2): undefined reference to `vtime_'
electron.f90:(.text+0xb722): undefined reference to `vtime_'
electron.f90:(.text+0xda62): undefined reference to `wforce_'
electron.f90:(.text+0xda92): undefined reference to `wforce_'
electron.f90:(.text+0xdb42): undefined reference to `vtime_'
electron.f90:(.text+0xdf62): undefined reference to `vtime_'
electron.f90:(.text+0xe2b2): undefined reference to `vtime_'
electron.f90:(.text+0xe3f2): undefined reference to `vtime_'
electron.f90:(.text+0xed02): undefined reference to `vtime_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x6602): undefined reference to `nxtfru_'
pardens.f90:(.text+0x6762): undefined reference to `wforce_'
pardens.f90:(.text+0x6942): undefined reference to `wforce_'
pardens.f90:(.text+0x7852): undefined reference to `clean_'
pardens.f90:(.text+0x7872): undefined reference to `nxtfru_'
pardens.f90:(.text+0x79b2): undefined reference to `clean_'
pardens.f90:(.text+0x79e2): undefined reference to `nxtfru_'
pardens.f90:(.text+0x8742): undefined reference to `wforce_'
pardens.f90:(.text+0x8862): undefined reference to `wforce_'
pardens.f90:(.text+0x8c62): undefined reference to `wforce_'
pardens.f90:(.text+0x9912): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_??unw':
pardens.f90:(.text+0xbfa2): undefined reference to `rdatab_'
pardens.f90:(.text+0xc0d2): undefined reference to `rdatab_'
pardens.f90:(.text+0xc4d2): undefined reference to `rdatab_'
pardens.f90:(.text+0xc962): undefined reference to `rdatab_'
pardens.f90:(.text+0xcd52): undefined reference to `rdatab_'
pardens.o:pardens.f90:(.text+0xd022): more undefined references to `rdatab_' follow
pardens.o: In function `pardensparchg_mp_read_pard_??unw':
pardens.f90:(.text+0xd6a2): undefined reference to `wforce_'
pardens.f90:(.text+0xdb72): undefined reference to `wforce_'
pardens.f90:(.text+0xe5a2): undefined reference to `wforce_'
pardens.f90:(.text+0xef72): undefined reference to `wforce_'
pardens.f90:(.text+0xf602): undefined reference to `wforce_'
pardens.o:pardens.f90:(.text+0xf782): more undefined references to `wforce_' follow
pardens.o: In function `pardensparchg_mp_read_pard_??unw':
pardens.f90:(.text+0x105f2): undefined reference to `nxtfru_'
pardens.o: In function `pardensparchg_mp_write_eigv_??unw':
pardens.f90:(.text+0x12412): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x632): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x3782): undefined reference to `rdatab_'
optics.f90:(.text+0x3902): undefined reference to `rdatab_'
optics.f90:(.text+0x3b42): undefined reference to `rdatab_'
optics.f90:(.text+0x3cc2): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x1d2): more undefined references to `rdatab_' follow
elpol.o: In function `elpol_mp_berry_':
elpol.f90:(.text+0x110c2): undefined reference to `zgeco_'
elpol.f90:(.text+0x11152): undefined reference to `zgedi_'
setlocalpp.o: In function `pottorho_':
setlocalpp.f90:(.text+0x61c2): undefined reference to `errf_'
aedens.o: In function `aedens_mp_init_aedens_':
aedens.f90:(.text+0x10262): undefined reference to `rdatab_'
make: *** [vasp] Error 1
I am trying to complile VASP 4.6 in an SGI Altrix with the following code. If someone can show me what is the problem, that will be great.
Thanks
Tawhid
Code: Select all
.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, libc 6 <-> glibc 2.X)
#
# 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
#-----------------------------------------------------------------------
#
# Mind that some Linux distributions (Suse 6.1) have a bug in
# libm causing small errors in the error-function (total energy
# is therefore wrong by about 1meV/atom). The recommended
# solution is to update libc.
#
# 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
#   for a list of optimized BLAS try
#Â Â Â Â Â http://www.kachinatech.com/~hjjou/scilib/opt_blas.html
#
# 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=
#
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=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 P4
# RPROMU_DGEMV        use DGEMV instead of DGEMM in RPRO (usually  faster)
# RACCMU_DGEMV        use DGEMV instead of DGEMM in RACC (faster on P4)
#-----------------------------------------------------------------------
CPPÂ Â Â Â Â =Â $(CPP_)Â Â -DHOST=\"LinuxIFC\"Â \
          -Dkind8 -DNGZhalf -DNGXhalf -DMPI -DPGF90 -Davoidalloc \
          -DRPROMU_DGEMV  -DRACCMU_DGEMV -DscaLAPACK
#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
#-----------------------------------------------------------------------
FFLAGSÂ =Â Â -FRÂ -lowercase
#-----------------------------------------------------------------------
#Â optimization
# we have tested whether higher optimisation improves performance
#Â -xWÂ Â Â SSE2Â optimization
# -axW  SSE2 optimization,  but also generate code executable on all mach.
#Â -tpp7Â P4Â optimization
#Â -prefetch
#-----------------------------------------------------------------------
OFLAG=-O2
OFLAG_HIGHÂ =Â $(OFLAG)
OBJ_HIGHÂ =
OBJ_NOOPTÂ =
DEBUGÂ Â =Â -FRÂ -O0
INLINEÂ =Â $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# on P4, VASP works fastest with Intels mkl performance library
# so that's what I recommend
#-----------------------------------------------------------------------
# Atlas based libraries
#ATLASHOME=Â $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_P4SSE2/
#BLAS=   -L$(ATLASHOME)  -lf77blas -latlas
# use specific libraries (default library path points to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a
# use the mkl Intel libraries for p4 (www.intel.com)
BLAS= -L/usr/local/intel/mkl70/mkl70/lib/64 -lmkl_itp -lguide -lpthread
#-L/opt/intel/mkl/lib/32Â -lmkl_p4Â Â -lpthread
# LAPACK, simplest use vasp.4.lib/lapack_double
LAPACK= -L/usr/local/intel/mkl70/mkl70/lib/64  -lmkl_lapack -lmkl_itp -lguide -lpthread
# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o  -llapack -lcblas
# use the mkl Intel lapack
#-----------------------------------------------------------------------
SCALAPACK = -lsdsm -lscs
LIBÂ Â =Â Â \
        -L ${MKL_HOME}/lib/64 -lmkl_scalapack_lp64 -lmkl_blacs_sgimpt_lp64 -Wl,-Bstatic -Wl,--start-group -L ${MKL_HOME}/lib/64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -Wl,-Bdynamic -lguide -lpthread -lmpi
# options for linking (none required)
LINKÂ Â Â Â =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.5 can use FFTW (http://www.fftw.org)
# since the FFTW is very slow for radices 2^n the fft3dlib is used
# in these cases
# if you use fftw3d you need to insert -lfftw in the LIB line as well
# please do not send us any querries reltated to FFTW (no support)
# if it fails use fft3dlib
#-----------------------------------------------------------------------
FFT3D   = fft3dfurth.o fft3dlib.o
#FFT3D   = fftw3d+furth.o fft3dlib.o
#=======================================================================
# 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
# compiler however appends only one underscore.
# Precompiled mpi version will also not work !!!
#
# We found that mpich.1.2.1 and lam-6.5.X are stable
# mpich.1.2.1 was configured with
#  ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000"  \
#Â -f90="pgf90Â -Mx,119,0x200000"Â \
# --without-romio --without-mpe -opt=-O \
#
# lam was configured with the line
#  ./configure  -prefix /usr/local/lam-6.5.X --with-cflags=-O -with-fc=pgf90 \
#Â --with-f77flags=-OÂ --without-romio
#
# lam was generally faster and we found an average communication
# band with of roughly 160 MBit/s (full duplex)
#
# 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)
#-----------------------------------------------------------------------
#CPPÂ Â Â Â =Â $(CPP_)Â -DMPIÂ Â -DHOST=\"LinuxIFC\"Â -DIFCÂ \
#     -Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
#Â Â Â Â Â -DRPROMU_DGEMVÂ Â -DRACCMU_DGEMVÂ -DMPI_BLOCK=1000
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
BLACS=$(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./ -ldmy  \
#      ../vasp.4.lib/linpack_double.o $(LAPACK) \
#Â Â Â Â Â Â $(SCA)Â $(BLAS)
# FFT: only option  fftmpi.o with fft3dlib of Juergen Furthmueller
FFT3D   = fftmpi.o fftmpi_map.o fft3dlib.o
#-----------------------------------------------------------------------
# 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 aedens.o
INC=
vasp:Â $(SOURCE)Â $(FFT3D)Â $(INC)Â main.o
        rm -f vasp
        $(FCL) -o vasp $(LINK) main.o linpack_double.o  $(SOURCE)   $(FFT3D) $(LIB) -L./ -ldmy
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) $(LIB)
clean:
        -rm -f *.f *.o *.L ; touch *.F
main.o:Â main$(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.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: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
fft3dlib.o : fft3dlib.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -tpp7 -xW -prefetch- -prev_div -unroll0 -e95 -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)
radial.o : radial.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)
symlib.o : symlib.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)
symmetry.o : symmetry.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)
dynbr.o : dynbr.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)
wave.o : wave.F
        $(CPP)
        $(F77) -FR -lowercase -O0 -c $*$(SUFFIX)
                                                    ifort -FR -lowercase -O1 -tpp7 -xW -prefetch- -prev_div -unroll0 -e95 -vec_report3 -c fft3dlib.f90
ifort: command line remark #10148: option '-tp' not supported
ifort: command line warning #10006: ignoring unknown option '-xW'
ifort: command line warning #10156: ignoring option '-p'; no argument required
ifort: command line warning #10156: ignoring option '-v'; no argument required
./preprocess <main.F | /usr/bin/cpp -P -C -traditional >main.f90 -DHOST=\"LinuxIFC\" -Dkind8 -DNGZhalf -DNGXhalf -DMPI -DPGF90 -Davoidalloc -DRPROMU_DGEMV -DRACCMU_DGEMV -DscaLAPACK
ifort -FR -lowercase -FR -O0 -c main.f90
rm -f vasp
ifort -o vasp main.o linpack_double.o 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 symmetry.o symlib.o lattlib.o random.o 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.o fftmpi.o fftmpi_map.o fft3dlib.o -L /usr/local/intel/mkl/10.0.3.020/lib/64 -lmkl_scalapack_lp64 -lmkl_blacs_sgimpt_lp64 -Wl,-Bstatic -Wl,--start-group -L /usr/local/intel/mkl/10.0.3.020/lib/64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -Wl,-Bdynamic -lguide -lpthread -lmpi -L./ -ldmy
main.o: In function `MAIN__':
main.f90:(.text+0x302): undefined reference to `timing_'
main.f90:(.text+0xb2a2): undefined reference to `rdatab_'
main.f90:(.text+0x75682): undefined reference to `rdatab_'
main.f90:(.text+0x76102): undefined reference to `rdatab_'
main.f90:(.text+0x79c02): undefined reference to `vtime_'
main.f90:(.text+0x7c472): undefined reference to `vtime_'
main.f90:(.text+0x7d642): undefined reference to `vtime_'
main.f90:(.text+0x7d852): undefined reference to `wforce_'
main.f90:(.text+0x7f4d2): undefined reference to `rdatab_'
main.f90:(.text+0x81e22): undefined reference to `vtime_'
main.f90:(.text+0x823f2): undefined reference to `vtime_'
main.f90:(.text+0x82d32): undefined reference to `vtime_'
main.f90:(.text+0x84412): undefined reference to `vtime_'
main.f90:(.text+0x85962): undefined reference to `vtime_'
main.o:main.f90:(.text+0x85a62): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0xdf7f2): undefined reference to `wforce_'
main.f90:(.text+0xe2f22): undefined reference to `wforce_'
main.f90:(.text+0xe4172): undefined reference to `wforce_'
main.f90:(.text+0xe9a92): undefined reference to `wforce_'
main.f90:(.text+0xe9bd2): undefined reference to `vtime_'
main.f90:(.text+0xeb282): undefined reference to `vtime_'
main.f90:(.text+0xeb5d2): undefined reference to `vtime_'
main.f90:(.text+0xede42): undefined reference to `vtime_'
main.f90:(.text+0xeec02): undefined reference to `vtime_'
main.o:main.f90:(.text+0xeed02): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0xf54f2): undefined reference to `wforce_'
main.f90:(.text+0xf8e42): undefined reference to `reopen_'
main.f90:(.text+0xfc842): undefined reference to `reopen_'
main.f90:(.text+0xfe202): undefined reference to `wforce_'
main.f90:(.text+0x1015f2): undefined reference to `vtime_'
main.f90:(.text+0x1021c2): undefined reference to `vtime_'
main.f90:(.text+0x114bc2): undefined reference to `vtime_'
main.f90:(.text+0x115022): undefined reference to `vtime_'
main.f90:(.text+0x115302): undefined reference to `vtime_'
main.o:main.f90:(.text+0x1153c2): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0x1244e2): undefined reference to `timing_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x119a2): undefined reference to `wforce_'
main_mpi.o: In function `main_mpi_mp_init_mpi_':
main_mpi.f90:(.text+0x6a2): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x812): undefined reference to `rdatab_'
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0x22d2): undefined reference to `reopen_'
poscar.o: In function `poscar_mp_rd_poscar_':
poscar.f90:(.text+0x4c02): undefined reference to `nitems_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0xd6f2): undefined reference to `nitems_'
poscar.f90:(.text+0xddb2): undefined reference to `nitems_'
poscar.f90:(.text+0xe5d2): undefined reference to `nitems_'
ini.o: In function `memory_check_':
ini.f90:(.text+0xc2): undefined reference to `timing_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0x179c2): undefined reference to `length_'
nonlr.o: In function `nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0x19562): undefined reference to `rdatab_'
charge.o: In function `gga_compat_mode_':
charge.f90:(.text+0x2a2): undefined reference to `rdatab_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x5f32): undefined reference to `rdatab_'
constrmag.f90:(.text+0x6612): undefined reference to `rdatab_'
constrmag.f90:(.text+0x69e2): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0x1a472): more undefined references to `rdatab_' follow
dos.o: In function `delstp_':
dos.f90:(.text+0x412): undefined reference to `errf_'
dos.f90:(.text+0x5f2): undefined reference to `errf_'
dos.o: In function `densta_$denmp_??unw':
dos.f90:(.text+0x4d22): undefined reference to `errf_'
dos.f90:(.text+0x4eb2): undefined reference to `errf_'
dos.f90:(.text+0x51c2): undefined reference to `errf_'
dos.o:dos.f90:(.text+0x5372): more undefined references to `errf_' follow
chain.o: In function `chain_mp_chain_init_':
chain.f90:(.text+0x2cd2): undefined reference to `rdatab_'
LDApU.o: In function `ldaplusu_module_mp_ldau_reader_':
LDApU.f90:(.text+0x1c2b2): undefined reference to `rdatab_'
LDApU.f90:(.text+0x1c452): undefined reference to `rdatab_'
LDApU.f90:(.text+0x1c9e2): undefined reference to `rdatab_'
LDApU.f90:(.text+0x1cc52): undefined reference to `rdatab_'
LDApU.o:LDApU.f90:(.text+0x1cef2): more undefined references to `rdatab_' follow
ebs.o: In function `ebs_mp_fewald_':
ebs.f90:(.text+0xac2): undefined reference to `vtime_'
ebs.f90:(.text+0x4382): undefined reference to `errfc_'
ebs.f90:(.text+0x4632): undefined reference to `errfc_'
ebs.f90:(.text+0x4e92): undefined reference to `errfc_'
ebs.f90:(.text+0x5322): undefined reference to `errfc_'
reader.o: In function `reader_':
reader.f90:(.text+0x882): undefined reference to `rdatab_'
reader.f90:(.text+0xb52): undefined reference to `strip_'
reader.f90:(.text+0xc82): undefined reference to `rdatab_'
reader.f90:(.text+0xdf2): undefined reference to `rdatab_'
reader.f90:(.text+0x10b2): undefined reference to `rdatab_'
reader.f90:(.text+0x11c2): undefined reference to `strip_'
reader.f90:(.text+0x11e2): undefined reference to `lower_'
reader.f90:(.text+0x1372): undefined reference to `rdatab_'
reader.f90:(.text+0x15a2): undefined reference to `strip_'
reader.f90:(.text+0x15c2): undefined reference to `upper_'
reader.f90:(.text+0x16d2): undefined reference to `rdatab_'
reader.f90:(.text+0x1862): undefined reference to `rdatab_'
reader.f90:(.text+0x1932): undefined reference to `strip_'
reader.f90:(.text+0x1ab2): undefined reference to `rdatab_'
reader.f90:(.text+0x1c32): undefined reference to `rdatab_'
reader.f90:(.text+0x1d92): undefined reference to `rdatab_'
reader.f90:(.text+0x1f32): undefined reference to `rdatab_'
reader.f90:(.text+0x2192): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x2332): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0xd832): undefined reference to `strip_'
reader.f90:(.text+0xd852): undefined reference to `upper_'
reader.f90:(.text+0xda52): undefined reference to `rdatab_'
reader.f90:(.text+0xdc32): undefined reference to `rdatab_'
reader.f90:(.text+0xddc2): undefined reference to `rdatab_'
reader.f90:(.text+0x12b32): undefined reference to `rdatab_'
reader.f90:(.text+0x12ed2): undefined reference to `rdatab_'
reader.f90:(.text+0x13002): undefined reference to `strip_'
reader.f90:(.text+0x133b2): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0xccf2): undefined reference to `rdatab_'
writer.f90:(.text+0xcf92): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0xd2): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x4c72): undefined reference to `nitems_'
fileio.f90:(.text+0x4d92): undefined reference to `subwrd_'
fileio.f90:(.text+0x4dd2): undefined reference to `chkint_'
fileio.f90:(.text+0x4e72): undefined reference to `strip_'
dipol.o: In function `mdipol_mp_field_reader_':
dipol.f90:(.text+0xab62): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x952): undefined reference to `vtime_'
electron.f90:(.text+0x2052): undefined reference to `vtime_'
electron.f90:(.text+0x2272): undefined reference to `vtime_'
electron.f90:(.text+0x2392): undefined reference to `vtime_'
electron.f90:(.text+0x2552): undefined reference to `vtime_'
electron.o:electron.f90:(.text+0x26d2): more undefined references to `vtime_' follow
electron.o: In function `elmin_':
electron.f90:(.text+0xa7d2): undefined reference to `rdatab_'
electron.f90:(.text+0xb5e2): undefined reference to `vtime_'
electron.f90:(.text+0xb722): undefined reference to `vtime_'
electron.f90:(.text+0xda62): undefined reference to `wforce_'
electron.f90:(.text+0xda92): undefined reference to `wforce_'
electron.f90:(.text+0xdb42): undefined reference to `vtime_'
electron.f90:(.text+0xdf62): undefined reference to `vtime_'
electron.f90:(.text+0xe2b2): undefined reference to `vtime_'
electron.f90:(.text+0xe3f2): undefined reference to `vtime_'
electron.f90:(.text+0xed02): undefined reference to `vtime_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x6602): undefined reference to `nxtfru_'
pardens.f90:(.text+0x6762): undefined reference to `wforce_'
pardens.f90:(.text+0x6942): undefined reference to `wforce_'
pardens.f90:(.text+0x7852): undefined reference to `clean_'
pardens.f90:(.text+0x7872): undefined reference to `nxtfru_'
pardens.f90:(.text+0x79b2): undefined reference to `clean_'
pardens.f90:(.text+0x79e2): undefined reference to `nxtfru_'
pardens.f90:(.text+0x8742): undefined reference to `wforce_'
pardens.f90:(.text+0x8862): undefined reference to `wforce_'
pardens.f90:(.text+0x8c62): undefined reference to `wforce_'
pardens.f90:(.text+0x9912): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_??unw':
pardens.f90:(.text+0xbfa2): undefined reference to `rdatab_'
pardens.f90:(.text+0xc0d2): undefined reference to `rdatab_'
pardens.f90:(.text+0xc4d2): undefined reference to `rdatab_'
pardens.f90:(.text+0xc962): undefined reference to `rdatab_'
pardens.f90:(.text+0xcd52): undefined reference to `rdatab_'
pardens.o:pardens.f90:(.text+0xd022): more undefined references to `rdatab_' follow
pardens.o: In function `pardensparchg_mp_read_pard_??unw':
pardens.f90:(.text+0xd6a2): undefined reference to `wforce_'
pardens.f90:(.text+0xdb72): undefined reference to `wforce_'
pardens.f90:(.text+0xe5a2): undefined reference to `wforce_'
pardens.f90:(.text+0xef72): undefined reference to `wforce_'
pardens.f90:(.text+0xf602): undefined reference to `wforce_'
pardens.o:pardens.f90:(.text+0xf782): more undefined references to `wforce_' follow
pardens.o: In function `pardensparchg_mp_read_pard_??unw':
pardens.f90:(.text+0x105f2): undefined reference to `nxtfru_'
pardens.o: In function `pardensparchg_mp_write_eigv_??unw':
pardens.f90:(.text+0x12412): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x632): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x3782): undefined reference to `rdatab_'
optics.f90:(.text+0x3902): undefined reference to `rdatab_'
optics.f90:(.text+0x3b42): undefined reference to `rdatab_'
optics.f90:(.text+0x3cc2): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x1d2): more undefined references to `rdatab_' follow
elpol.o: In function `elpol_mp_berry_':
elpol.f90:(.text+0x110c2): undefined reference to `zgeco_'
elpol.f90:(.text+0x11152): undefined reference to `zgedi_'
setlocalpp.o: In function `pottorho_':
setlocalpp.f90:(.text+0x61c2): undefined reference to `errf_'
aedens.o: In function `aedens_mp_init_aedens_':
aedens.f90:(.text+0x10262): undefined reference to `rdatab_'
make: *** [vasp] Error 1
Code: Select all