How to compile parallel vasp v5.2

[xahpc]

My cluster:
3 node: 2*Intel 5520, 24GBMem
Rocks V5.2
Intel Compiler V11
openmpi-1.3.3
intel MKL V10

.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
# bases systems
# we recommend this makefile for both Intel as well as AMD systems
# for AMD based systems appropriate BLAS and fftw libraries are
# however mandatory (whereas they are optional for Intel platforms)
#
# The makefile was tested only under Linux on Intel and AMD platforms
# the following compiler versions have been tested:
# - ifc.7.1 works stable somewhat slow but reliably
# - ifc.8.1 fails to compile the code properly
# - ifc.9.1 recommended (both for 32 and 64 bit)
# - ifc.10.1 partially recommended (both for 32 and 64 bit)
# tested build 20080312 Package ID: l_fc_p_10.1.015
# the gamma only mpi version can not be compiles
# using ifc.10.1
#
# 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) more desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)
# http://developer.intel.com/software/products/mkl/
# this is really excellent, if you use Intel CPU's
#
# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,
# around 30 GFlops on Quad core)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# http://www.tacc.utexas.edu/resources/software/
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f90
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=/share/apps/intel/Compiler/11.0/081/bin/intel64/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
# PGF90 work around some for some PGF90 / IFC bugs
# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
# 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 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
-DRPROMU_DGEMV -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
# byterecl is strictly required for ifc, since otherwise
# the WAVECAR file becomes huge
#-----------------------------------------------------------------------

#FFLAGS = -FR -lowercase -assume byterecl
FFLAGS =
#-----------------------------------------------------------------------
# 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
#-----------------------------------------------------------------------

# ifc.9.1, ifc.10.1 recommended
OFLAG=-O3

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)

#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# VASP works fastest with the libgoto library
# so that's what we recommend
#-----------------------------------------------------------------------

# mkl.10.0
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/share/apps/intel/mkl/10.2.2.025/lib/em64t -lmkl -lpthread

# even faster for VASP Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
#BLAS= /opt/libs/libgoto/libgoto.so
BLAS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lm -liomp5 -lpthread

# LAPACK, simplest use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack


#-----------------------------------------------------------------------

#LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)

# options for linking, nothing is required (usually)
LINK =

#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

#FFT3D = fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a


#=======================================================================
# MPI section, uncomment the following lines until
# general rules and compile lines
# presently we recommend OPENMPI, since it seems to offer better
# performance than lam or mpich
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi
#-----------------------------------------------------------------------

FC=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 -DCACHE_SIZE=16000 -DPGF90 -Davoidalloc -DNGZhalf \
-DMPI_BLOCK=8000 -DRPROMU_DGEMV -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave that section commented out
#-----------------------------------------------------------------------

#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.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
# -L/share/apps/intel/mkl/10.2.2.025/lib/em64t \
# -lmkl_em64t -lguide -lpthread -lm \
$(SCA) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
#FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o \
/share/apps/intel/mkl/10.2.2.025/lib/em64t/libfftw3xf_intel.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 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)

# 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 -lowercase -O2 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

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

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

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

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

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

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

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

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

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

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


make

rot.f90:(.text+0x5804): undefined reference to `zgemm_'
rot.f90:(.text+0x58ec): undefined reference to `zgemm_'
rot.o: In function `rot_mp_rot2_':
rot.f90:(.text+0xce53): undefined reference to `zheev_'
rot.f90:(.text+0xd018): undefined reference to `zgemm_'
optics.o: In function `nabij_soft_':
optics.f90:(.text+0x48dd): undefined reference to `zgemm_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x65e4): undefined reference to `zgemm_'
finite_diff.o: In function `finite_differences_mp_finite_diff_':
finite_diff.f90:(.text+0x34fb): undefined reference to `dsyev_'
finite_diff.o: In function `finite_differences_mp_finite_diff_id_':
finite_diff.f90:(.text+0xca90): undefined reference to `dsyev_'
finite_diff.f90:(.text+0xd5ba): undefined reference to `dsyev_'
finite_diff.f90:(.text+0xd879): undefined reference to `dgemm_'
finite_diff.o: In function `finite_differences_mp_inv_second_deriv_':
finite_diff.f90:(.text+0x14fa6): undefined reference to `dsyev_'
finite_diff.f90:(.text+0x15393): undefined reference to `dgemm_'
rmm-diis_lr.o: In function `rmm_diis_lr_mp_linear_response_diis_':
rmm-diis_lr.f90:(.text+0x2986): undefined reference to `zgetrf_'
rmm-diis_lr.f90:(.text+0x29cf): undefined reference to `zgetrs_'
subrot_cluster.o: In function `subrot_cluster_mp_setup_deg_clusters_':
subrot_cluster.f90:(.text+0x1e9f): undefined reference to `zheev_'
subrot_cluster.f90:(.text+0x201f): undefined reference to `zgemm_'
subrot_lr.o: In function `subrot_lr_mp_ortho_lr_':
subrot_lr.f90:(.text+0x16f5): undefined reference to `zgemm_'
subrot_lr.f90:(.text+0x1861): undefined reference to `zgemm_'
subrot_lr.o: In function `subrot_lr_mp_eddiag_lr_':
subrot_lr.f90:(.text+0x354c): undefined reference to `zgemm_'
subrot_lr.f90:(.text+0x36eb): undefined reference to `zgemm_'
linear_optics.o: In function `mlr_optic_mp_rotate_cder_':
linear_optics.f90:(.text+0x692f): undefined reference to `cgemm_'
linear_optics.f90:(.text+0x6a2b): undefined reference to `cgemm_'
linear_response.o: In function `mlr_main_mp_lr_skeleton_':
linear_response.f90:(.text+0x1299d): undefined reference to `dsyev_'
wave_cacher.o: In function `wave_cacher_mp_refine_rothalf_':
wave_cacher.f90:(.text+0x1363): undefined reference to `zgemm_'
wave_cacher.f90:(.text+0x1b9d): undefined reference to `zgemm_'
wave_cacher.f90:(.text+0x21f5): undefined reference to `zgemm_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x4cef): undefined reference to `zgemm_'
wave_cacher.f90:(.text+0x4e22): undefined reference to `zgemm_'
wave_cacher.f90:(.text+0x528f): undefined reference to `zheev_'
wave_cacher.o: In function `wave_cacher_mp_rothalf_':
wave_cacher.f90:(.text+0x6c9c): undefined reference to `zheev_'
wave_cacher.f90:(.text+0x7022): undefined reference to `zgemm_'
wave_cacher.o: In function `wave_cacher_mp_store_gw_acc_':
wave_cacher.f90:(.text+0x8a3d): undefined reference to `dcopy_'
chi_base.o: In function `chi_base_mp_merge_frequ_':
chi_base.f90:(.text+0x16d3): undefined reference to `zcopy_'
chi_base.f90:(.text+0x1794): undefined reference to `zcopy_'
chi_base.f90:(.text+0x1855): undefined reference to `zcopy_'
chi_base.f90:(.text+0x190c): undefined reference to `zcopy_'
chi_base.f90:(.text+0x1a36): undefined reference to `zcopy_'
chi_base.o:chi_base.f90:(.text+0x1af7): more undefined references to `zcopy_' follow
chi_base.o: In function `chi_base_mp_do_pot_kram_kron_table_':
chi_base.f90:(.text+0x2510): undefined reference to `zgemm_'
chi_base.o: In function `chi_base_mp_matmul_response_':
chi_base.f90:(.text+0x4c49): undefined reference to `zgemm_'
chi_base.o: In function `chi_base_mp_matmul_left_':
chi_base.f90:(.text+0x4fac): undefined reference to `zgemm_'
chi_base.o: In function `chi_base_mp_matmul_right_':
chi_base.f90:(.text+0x5587): undefined reference to `zgemm_'
chi_base.o: In function `chi_base_mp_scatter_frequ_':
chi_base.f90:(.text+0xacd9): undefined reference to `zcopy_'
chi_base.f90:(.text+0xad8c): undefined reference to `zcopy_'
chi_base.f90:(.text+0xae3f): undefined reference to `zcopy_'
chi_base.f90:(.text+0xaeed): undefined reference to `zcopy_'
chi_base.f90:(.text+0xb00a): undefined reference to `zcopy_'
chi_base.o:chi_base.f90:(.text+0xb0bd): more undefined references to `zcopy_' follow
chi_base.o: In function `chi_base_mp_do_chi_kram_kron_table_':
chi_base.f90:(.text+0xb954): undefined reference to `zgemm_'
chi_base.f90:(.text+0xbacc): undefined reference to `zgemm_'
chi_base.f90:(.text+0xbc40): undefined reference to `zgemm_'
chi_base.f90:(.text+0xbd8b): undefined reference to `zgemm_'
chi_base.o: In function `chi_base_mp_clean_responsefunction_int_':
chi_base.f90:(.text+0x105cb): undefined reference to `dgemm_'
chi_base.f90:(.text+0x1073e): undefined reference to `dgemm_'
chi_base.f90:(.text+0x10879): undefined reference to `zgemm_'
chi_base.f90:(.text+0x10aa6): undefined reference to `ddot_'
chi_base.f90:(.text+0x10b72): undefined reference to `ddot_'
chi_base.f90:(.text+0x10bbb): undefined reference to `ddot_'
chi_base.f90:(.text+0x10c6a): undefined reference to `zdotc_'
chi_base.o: In function `chi_base_mp_oep_gw_':
chi_base.f90:(.text+0x1604d): undefined reference to `zgetrf_'
chi_base.f90:(.text+0x160a2): undefined reference to `zgetrs_'
chi_base.o: In function `chi_base_mp_oep_charge_':
chi_base.f90:(.text+0x1d196): undefined reference to `daxpy_'
chi_base.f90:(.text+0x1d2e0): undefined reference to `daxpy_'
chi_base.f90:(.text+0x1d333): undefined reference to `daxpy_'
chi_base.f90:(.text+0x1d424): undefined reference to `zaxpy_'
chi_base.f90:(.text+0x1d5ec): undefined reference to `dgemm_'
chi_base.f90:(.text+0x1d75a): undefined reference to `dgemm_'
chi_base.f90:(.text+0x1d889): undefined reference to `zgemm_'
chi_base.f90:(.text+0x1d951): undefined reference to `zcopy_'
chi_base.o: In function `chi_base_mp_clean_responsefunction_cache_':
chi_base.f90:(.text+0x1e14a): undefined reference to `daxpy_'
chi_base.f90:(.text+0x1e277): undefined reference to `daxpy_'
chi_base.f90:(.text+0x1e2b2): undefined reference to `daxpy_'
chi_base.f90:(.text+0x1e39a): undefined reference to `zaxpy_'
chi_base.f90:(.text+0x1e514): undefined reference to `dgemm_'
chi_base.f90:(.text+0x1e672): undefined reference to `dgemm_'
chi_base.f90:(.text+0x1e791): undefined reference to `zgemm_'
chi_base.o: In function `chi_base_mp_add_responsefunction_int_':
chi_base.f90:(.text+0x2079d): undefined reference to `dgemm_'
chi_base.f90:(.text+0x2091c): undefined reference to `dgemm_'
chi_base.f90:(.text+0x20a51): undefined reference to `zgemm_'
chi_base.f90:(.text+0x20c8e): undefined reference to `ddot_'
chi_base.f90:(.text+0x20d5a): undefined reference to `ddot_'
chi_base.f90:(.text+0x20da3): undefined reference to `ddot_'
chi_base.f90:(.text+0x20e52): undefined reference to `zdotc_'
chi_base.f90:(.text+0x21432): undefined reference to `zcopy_'
chi_base.o: In function `chi_base_mp_screened_two_electron_integral_':
chi_base.f90:(.text+0x2361c): undefined reference to `dgemm_'
chi_base.f90:(.text+0x2373d): undefined reference to `dgemm_'
chi_base.f90:(.text+0x23853): undefined reference to `zgemm_'
chi_base.f90:(.text+0x23976): undefined reference to `ddot_'
chi_base.f90:(.text+0x23a39): undefined reference to `zdotc_'
chi_base.o: In function `zddotc_':
chi_base.f90:(.text+0x24140): undefined reference to `ddot_'
chi_base.f90:(.text+0x24178): undefined reference to `ddot_'
chi_base.o: In function `zdaxpy_':
chi_base.f90:(.text+0x2779f): undefined reference to `daxpy_'
chi_base.f90:(.text+0x277d4): undefined reference to `daxpy_'
chi_base.o: In function `chi_base_mp_add_responsefunction_cache_':
chi_base.f90:(.text+0x27a62): undefined reference to `daxpy_'
chi_base.f90:(.text+0x27ba4): undefined reference to `daxpy_'
chi_base.f90:(.text+0x27bf1): undefined reference to `daxpy_'
chi_base.f90:(.text+0x27cdf): undefined reference to `zaxpy_'
chi_base.f90:(.text+0x27e7a): undefined reference to `dgemm_'
chi_base.f90:(.text+0x27fe1): undefined reference to `dgemm_'
chi_base.f90:(.text+0x28110): undefined reference to `zgemm_'
chi_base.f90:(.text+0x2820c): undefined reference to `zcopy_'
chi_base.o: In function `chi_base_mp_add_xi_':
chi_base.f90:(.text+0x2b8a2): undefined reference to `dgemm_'
chi_base.f90:(.text+0x2b9c6): undefined reference to `dgemm_'
chi_base.f90:(.text+0x2baf4): undefined reference to `zgemm_'
chi_base.f90:(.text+0x2c29a): undefined reference to `daxpy_'
chi_base.f90:(.text+0x2c33b): undefined reference to `daxpy_'
chi_base.f90:(.text+0x2c4c7): undefined reference to `zaxpy_'
chi_base.f90:(.text+0x2c568): undefined reference to `zaxpy_'
local_field.o: In function `local_field_mp_twoelectron4o_acc_hartree_':
local_field.f90:(.text+0x1f77): undefined reference to `zgemm_'
local_field.o: In function `local_field_mp_construct_kappa_':
local_field.f90:(.text+0xf9d9): undefined reference to `dgemm_'
local_field.f90:(.text+0xfb2b): undefined reference to `zgemm_'
local_field.o: In function `local_field_mp_twoelectron4o_acc_ex_':
local_field.f90:(.text+0x1199d): undefined reference to `zgemm_'
local_field.o: In function `local_field_mp_twoelectron4o_acc_direct_':
local_field.f90:(.text+0x133bd): undefined reference to `dgemm_'
local_field.f90:(.text+0x134a4): undefined reference to `zgemm_'
local_field.f90:(.text+0x134e8): undefined reference to `zcopy_'
local_field.f90:(.text+0x13fd0): undefined reference to `zgemm_'
local_field.o: In function `local_field_mp_add_kappa_':
local_field.f90:(.text+0x17099): undefined reference to `dgemm_'
local_field.f90:(.text+0x171e2): undefined reference to `dgemm_'
local_field.f90:(.text+0x17314): undefined reference to `zgemm_'
local_field.f90:(.text+0x17447): undefined reference to `zgemm_'
local_field.o: In function `local_field_mp_twoelectron4o_acc_ex2_':
local_field.f90:(.text+0x192be): undefined reference to `zgemm_'
local_field.o: In function `local_field_mp_rotinv_':
local_field.f90:(.text+0x23c05): undefined reference to `zheev_'
local_field.f90:(.text+0x23f86): undefined reference to `zgemm_'
ump2.o: In function `mp2_mp_twoelectron4o_acc_mp2_':
ump2.f90:(.text+0xb879): undefined reference to `zgemm_'
ump2.f90:(.text+0xb9fa): undefined reference to `zgemm_'
bse.o: In function `bse_mp_calculate_bse_':
bse.f90:(.text+0x57eb): undefined reference to `zheevx_'
acfdt.o: In function `acfdt_mp_rotln_':
acfdt.f90:(.text+0x38d7): undefined reference to `zheev_'
acfdt.f90:(.text+0x3c1b): undefined reference to `zgemm_'
acfdt.o: In function `acfdt_mp_rotln_trace_':
acfdt.f90:(.text+0x83f0): undefined reference to `dcopy_'
acfdt.f90:(.text+0x8417): undefined reference to `dcopy_'
acfdt.f90:(.text+0x8487): undefined reference to `dsyev_'
acfdt.f90:(.text+0x84e6): undefined reference to `zheev_'
chi.o: In function `xi_mp_xi_invert_':
chi.f90:(.text+0x318): undefined reference to `zgetrf_'
chi.f90:(.text+0x36d): undefined reference to `zgetri_'
chi.f90:(.text+0xaf4): undefined reference to `zgetrf_'
chi.f90:(.text+0xb5e): undefined reference to `zgetri_'
chi.o: In function `xi_mp_xi_local_field_sym_':
chi.f90:(.text+0x24728): undefined reference to `zgetrf_'
chi.f90:(.text+0x24784): undefined reference to `zgetri_'
chi.f90:(.text+0x26bb5): undefined reference to `zgetrf_'
chi.f90:(.text+0x26c02): undefined reference to `zgetri_'
chi.o: In function `xi_mp_xi_local_field_':
chi.f90:(.text+0x2a2a6): undefined reference to `zgetrf_'
chi.f90:(.text+0x2a2ff): undefined reference to `zgetri_'
chi.f90:(.text+0x2a7d5): undefined reference to `zgetrf_'
chi.f90:(.text+0x2a822): undefined reference to `zgetri_'
../vasp.5.lib/linpack_double.o: In function `zgedi_':
linpack_double.f:(.text+0x181): undefined reference to `zscal_'
linpack_double.f:(.text+0x21e): undefined reference to `zaxpy_'
linpack_double.f:(.text+0x5e6): undefined reference to `zaxpy_'
linpack_double.f:(.text+0x65b): undefined reference to `zswap_'
../vasp.5.lib/linpack_double.o: In function `zgefa_':
linpack_double.f:(.text+0x884): undefined reference to `izamax_'
linpack_double.f:(.text+0xa46): undefined reference to `zscal_'
linpack_double.f:(.text+0xb7f): undefined reference to `zaxpy_'
../vasp.5.lib/linpack_double.o: In function `zgeco_':
linpack_double.f:(.text+0xd5b): undefined reference to `dzasum_'
linpack_double.f:(.text+0xe83): undefined reference to `izamax_'
linpack_double.f:(.text+0x104b): undefined reference to `zscal_'
linpack_double.f:(.text+0x1178): undefined reference to `zaxpy_'
linpack_double.f:(.text+0x1548): undefined reference to `zdscal_'
linpack_double.f:(.text+0x197b): undefined reference to `dzasum_'
linpack_double.f:(.text+0x19a4): undefined reference to `zdscal_'
linpack_double.f:(.text+0x1a5c): undefined reference to `zdotc_'
linpack_double.f:(.text+0x1b18): undefined reference to `zdscal_'
linpack_double.f:(.text+0x1ba9): undefined reference to `dzasum_'
linpack_double.f:(.text+0x1bd2): undefined reference to `zdscal_'
linpack_double.f:(.text+0x1cc5): undefined reference to `zaxpy_'
linpack_double.f:(.text+0x1d5c): undefined reference to `zdscal_'
linpack_double.f:(.text+0x1db7): undefined reference to `dzasum_'
linpack_double.f:(.text+0x1de0): undefined reference to `zdscal_'
linpack_double.f:(.text+0x1f8f): undefined reference to `zdscal_'
linpack_double.f:(.text+0x2113): undefined reference to `zaxpy_'
linpack_double.f:(.text+0x214a): undefined reference to `dzasum_'
linpack_double.f:(.text+0x2173): undefined reference to `zdscal_'
make: *** [vasp] Error 1

please let me know how to solve the problem

Thanks a lot.

[pafell]

You should specify path to mkl libraries:
BLAS=-L/path/to/mkl [..here goes your libraries..]