I am trying to compile vasp 5.2 on RHEL 5.4.
The compile is mvapich in PGI compile and use GotoBLAS2 to make vasp 5.2
I used makefile as following
Code: Select all
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
BLACS=/usr/local/BLACS_lam
SCA_= /usr/local/SCALAPACK_lam
SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.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.5.lib -ldmy \
# ../vasp.5.lib/linpack_double.o $(LAPACK) \
# $(SCA) $(BLAS)
# FFT: only option fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.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 xclib.o xclib_grad.o \
radial.o pseudo.o mgrid.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.o \
$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \
mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \
metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \
paw_base.o egrad.o pawsym.o pawfock.o pawlhf.o paw.o \
mkpoints_full.o charge.o dipol.o pot.o \
dos.o elf.o tet.o tetweight.o hamil_rot.o \
steep.o chain.o dyna.o sphpro.o us.o core_rel.o \
aedens.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 \
chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.o \
electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \
hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \
lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \
linear_optics.o linear_response.o \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
ump2.o bse.o acfdt.o chi.o sydmat.o
INC=
vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)
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)Code: Select all
/usr/bin/ld: Warning: alignment 16 of symbol `vaspxml_9_' in xml.o is smaller than 32 in main.o
/usr/bin/ld: Warning: alignment 8 of symbol `vaspxml_8_' in xml.o is smaller than 16 in main.o
/usr/bin/ld: Warning: alignment 8 of symbol `main_mpi_8_' in main_mpi.o is smaller than 16 in main.o
/usr/bin/ld: Warning: alignment 16 of symbol `scala_8_' in scala.o is smaller than 32 in main.o
/usr/bin/ld: Warning: alignment 16 of symbol `ini_14_' in ini.o is smaller than 32 in main.o
/usr/bin/ld: Warning: alignment 8 of symbol `ini_8_' in ini.o is smaller than 16 in main.o
/usr/bin/ld: Warning: alignment 16 of symbol `setexm_10_' in xclib.o is smaller than 32 in main.o
/usr/bin/ld: Warning: alignment 16 of symbol `setexm_8_' in xclib.o is smaller than 32 in main.o
/usr/bin/ld: Warning: alignment 8 of symbol `mgrid_8_' in mgrid.o is smaller than 16 in main.o
/usr/bin/ld: Warning: alignment 8 of symbol `wave_8_' in wave.o is smaller than 16 in main.o
......
......
......
/usr/bin/ld: warning: i386 architecture of input file `base.o' is incompatible with i386:x86-64 output
/usr/bin/ld: warning: i386 architecture of input file `mpi.o' is incompatible with i386:x86-64 output
/usr/bin/ld: warning: i386 architecture of input file `smart_allocate.o' is incompatible with i386:x86-64 output
/usr/bin/ld: warning: i386 architecture of input file `xml.o' is incompatible with i386:x86-64 output
/usr/bin/ld: warning: i386 architecture of input file `constant.o' is incompatible with i386:x86-64 output
/usr/bin/ld: warning: i386 architecture of input file `jacobi.o' is incompatible with i386:x86-64 output
asa.o: In function `asa_ylm3st_':
/usr1/wzlu/vasp5.2/src/vasp.5.2/./asa.f:287: undefined reference to `__mth_i_dpowix'
asa.o: In function `asa_setylm_nabla_ylm_':
/usr1/wzlu/vasp5.2/src/vasp.5.2/./asa.f:948: undefined reference to `__mth_i_dsincosx'
lattice.o: In function `lattice_toprim_':
/usr1/wzlu/vasp5.2/src/vasp.5.2/./lattice.f:183: undefined reference to `__mth_i_dmodx'
/usr1/wzlu/vasp5.2/src/vasp.5.2/./lattice.f:183: undefined reference to `__mth_i_dmodx'
/usr1/wzlu/vasp5.2/src/vasp.5.2/./lattice.f:183: undefined reference to `__mth_i_dmodx'
......
fft3dlib.o: In function `ftrigc_':
/usr1/wzlu/vasp5.2/src/vasp.5.2/./fft3dlib.f:1468: undefined reference to `__mth_i_dsincosx'
fft3dlib.o: In function `ftrigr_':
/usr1/wzlu/vasp5.2/src/vasp.5.2/./fft3dlib.f:1495: undefined reference to `__mth_i_dsincosx'
/usr1/wzlu/vasp5.2/src/vasp.5.2/./fft3dlib.f:1501: undefined reference to `__mth_i_dsincosx'
/prj/GotoBLAS2/1.13/001/libgoto2_core2p-r1.13.so: undefined reference to `s_cmp'
/prj/GotoBLAS2/1.13/001/libgoto2_core2p-r1.13.so: undefined reference to `z_sqrt'
/prj/GotoBLAS2/1.13/001/libgoto2_core2p-r1.13.so: undefined reference to `s_cat'
/prj/GotoBLAS2/1.13/001/libgoto2_core2p-r1.13.so: undefined reference to `c_sqrt'
/prj/GotoBLAS2/1.13/001/libgoto2_core2p-r1.13.so: undefined reference to `s_copy'
/prj/GotoBLAS2/1.13/001/libgoto2_core2p-r1.13.so: undefined reference to `z_exp'
/prj/GotoBLAS2/1.13/001/libgoto2_core2p-r1.13.so: undefined reference to `c_exp'
make: *** [vasp] Error 2
2 question:
1. Why the .o file is 32 bit?
2. How to solve the error?
Thanks a lot.
