Hi,
We are having trouble installing VASP on our server.
makefile:
Code: Select all
# Default precompiler options
CPP_OPTIONS = -DHOST="LinuxIFC" \
-DMPI -DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Dtbdyn \
-Dfock_dblbuf
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort
FCL = mpiifort
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = icpx
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may
## change the precompiler options
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself,
# change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -xHOST
FFLAGS += $(VASP_TARGET_CPU)
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -mkl=sequential
MKLROOT ?= /home/intel/mkl/latest
LLIBS += -L$(MKLROOT)/lib/intel64 \
-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS = -I$(MKLROOT)/include/fftw
# HDF5-support (optional but strongly recommended,
# and mandatory for some features)
CPP_OPTIONS += -DVASP_HDF5
HDF5_ROOT ?= /usr/include/hdf5/openmpi
LLIBS += -L$(HDF5_ROOT) -lhdf5_fortran
INCS += -I$(HDF5_ROOT)
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For machine learning library vaspml (experimental)
#CPP_OPTIONS += -Dlibvaspml
#CPP_OPTIONS += -DVASPML_USE_CBLAS
#CPP_OPTIONS += -DVASPML_USE_MKL
#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3
#CXX_ML = mpiicpc -cxx=icpx
#CXXFLAGS_ML = -O3 -std=c++17 -Wall
#INCLUDE_ML =Code: Select all
if [ ! -d build/std ]; then mkdir -p build/std; fi src/makefile src/.objects src/makedeps.awk makefile.include build/std
cp
make -C build/std VERSION=std check make[1]: Entering directory '/home/mzierten/VASP/vasp.6.5.1/build/std'
exit 0
make[1]: Leaving directory
'/home/mzierten/VASP/vasp.6.5.1/build/std'
make -C build/std VERSION=std dependencies -j1 make[1]: warning: -j1 forced in submake: resetting jobserver mode.
make[1]: Entering directory '/home/mzierten/VASP/vasp.6.5.1/build/std'
rsync -u ../../src/*.F../../src/*.inc.
make build_info
make[2]: Entering directory
'/home/mzierten/VASP/vasp.6.5.1/build/std'
printf " character(len=*), parameter :: cpp_options = '&\n&-DHOST=\"LinuxIFC\" &\n&-DMPI
&\n&-DMPI BLOCK=8000 &\n&-Duse collective &\n&-DscaLAPACK &\n&-DCACHE SIZE=4000 &\n&-Davoidalloc &\n&-Dvasp6 &\n&-Dtbdyn &\n&-Dfock_dblbuf &\n&-DVASP_HDF5"\n" > build_info.inc
=
printf " character(len=*), parameter :: link_line '&\n&mpiifort &\n&-mkl=sequential &\n&-Llib &\n&-Idmy &\n&-Lparser &\n&-Iparser &\n&-Istdc++ &\n&-L/home/intel/mkl/latest/lib/intel64
&\n&-Imkl_scalapack_lp64
&\n&-lmkl_blacs_intelmpi_lp64
&\n&-L/usr/include/hdf5/openmpi
&\n&-Ihdf5_fortran"\n" >> build_info.inc
printf " character(len=*), parameter :: fc = '&\n&mpiifort"\n" >> build_info.inc
printf " character(len=*), parameter :: fcl '&\n&mpiifort &\n&-mkl=sequential"\n" >> build_info.inc
=
=
printf " character(len=*), parameter :: fflags '&\n&-assume &\n&byterecl &\n&-w &\n&-xHOST"\n" >> build_info.inc
printf " character(len=*), parameter :: llibs = '&\n&-Istdc++ &\n&-L/home/intel/mkl/latest/lib/intel64
&\n&-Imkl_scalapack_lp64 &\n&-Imkl_blacs_intelmpi_lp64
&\n&-L/usr/include/hdf5/openmpi
&\n&-Ihdf5_fortran"\n" >> build_info.inc
printf" character(len=*), parameter :: incs
=
'&\n&-l/home/intel/mkl/latest/include/fftw &\n&-I/usr/include/hdf5/openmpi"\n" >> build_info.inc
make[2]: Leaving directory
'/home/mzierten/VASP/vasp.6.5.1/build/std'
make depend
make[2]: Entering directory
'/home/mzierten/VASP/vasp.6.5.1/build/std'
awk -f makedeps.awk c2f_interface.f90 simd.f90 base.f90 string.f90 tutor.f90 version.f90 build_info.f90 command_line.f90 vhdf5_base.f90 incar_reader.f90
reader_base.f90 openmp_struct.f90
openacc_struct.f90 offload_struct.f90 mpi.f90
mpi_shmem.f90 main_mpi.f90 mathtools.f90 profiling.f90 bse_struct.f90 mgrid_struct.f90 pot_struct.f90 hamil_struct.f90 radial_struct.f90 pseudo_struct.f90 wave_struct.f90 nl_struct.f90 mkpoints_struct.f90 bandgap_struct.f90
poscar_struct.f90 esf_struct.f90 afqmc_struct.f90 minimax_struct.f90 setex_struct.f90 locproj_struct.f90 fock_glb.f90 chi_glb.f90 smart_allocate.f90 xml.f90 constant.f90 plugins.f90 ml_ff_c2f_interface.f90 ml_ff_prec.f90 ml_ff_string.f90 ml_ff_tutor.f90 ml_ff_constant.f90 ml_ff_mpi_help.f90
ml_ff_neighbor.f90 ml_ff_taglist.f90 ml_ff_struct.f90 ml_ff_mpi_shmem.f90 vdwforcefield_glb.f90
jacobi.f90 scala_struct.f90 ini.f90 scala.f90 nvcuda.f90 crayhip.f90 intelmkl.f90 openmp.f90 openacc.f90 offload.f90 scalapack_wrappers.f90
blas_wrappers.f90 lapack_wrappers.f90 asa.f90
lattice.f90 poscar.f90 fft_comm.f90 fftw.f90
fft_wrappers.f90 fft_base.f90 mgrid.f90 libmbd.f90 ml_asa2.f90 ml_ff_mpi.f90 ml_ff_helper.f90 ml_ff_logfile.f90 ml_ff_math.f90 ml_ff_iohandle.f90 ml_ff_memory.f90 ml_ff_abinitio.f90 ml_ff_ff2.f90 ml_ff_ff3.f90 ml_ff_ff.f90 ml_ff_mlff.f90 vaspml.f90 Idalib.f90 wpbe.f90 ggalib.f90 mbj.f90 mggalib.f90 vdw_nl.f90 xc_driver.f90 setex.f90 pseudo.f90 radial.f90 gridq.f90 coulomb_cutoff.f90 ebs.f90 symlib.f90 gauss_quad.f90 m_unirnk.f90 mkpoints.f90 random.f90 wave.f90 wave_mpi.f90 wave_high.f90 bext.f90 spinsym.f90 symmetry.f90 lattlib.f90 nonl.f90 nonlr.f90 nonl_high.f90 dfast.f90 choleski2.f90 mix.f90 hamil.f90 constrmag.f90 cl_shift.f90 relativistic.f90 LDAPU.f90 paw_base.f90 tau_mu.f90 fexcg.f90 egrad.f90 pawsym.f90 pawfock.f90 pawlhf.f90 diis.f90
rhfatm.f90 hyperfine.f90 fock_ace.f90
mkpoints_full.f90 charge.f90 us.f90 extpot.f90 paw.f90
Lebedev-Laikov.f90 stockholder.f90
pot_electrostat.f90 dipol.f90 solvation.f90 scpc.f90
fermi_energy.f90 tet.f90 dos.f90 elf.f90 hamil_rot.f90
chain.f90 dyna.f90 fileio.f90 vhdf5.f90
bandgap_tools.f90 pot.f90 sphpro.f90 core_rel.f90
aedens.f90 wavpre.f90 wavpre_noio.f90 broyden.f90 dynbr.f90 reader.f90 writer.f90 xml_writer.f90 brent.f90 stufak.f90 opergrid.f90 stepver.f90 fast_aug.f90 fock_multipole.f90 fock.f90 fock_dbl.f90 fock_frc.f90 supercell.f90 mkpoints_change.f90 subrot_cluster.f90 sym_grad.f90 mymath.f90 npt_dynamics.f90
subdftd3.f90 subdftd4.f90 internals.f90 dynconstr.f90 dimer_heyden.f90 dvvtrajectory.f90 vdwforcefield.f90 nmr.f90 pead.f90 k-proj.f90 subrot.f90 subrot_scf.f90 paircorrection.f90 rpa_force.f90 ml_reader.f90 ml_interface_writer.f90 ml_interface.f90
coulomb_cutoff_gradients.f90 force.f90 pwlhf.f90
gw_model.f90 optreal.f90 steep.f90 rmm-diis.f90
davidson.f90 david_full.f90 david_inner.f90
root_find.f90 Icao_bare.f90 locproj.f90 electron_common.f90 electron.f90 rot.f90
hamil_Ir.f90 rmm-diis_Ir.f90 subrot_Ir.f90 Ir_helper.f90
electron_all.f90 shm.f90 pardens.f90 optics.f90
constr_cell_relax.f90 stm.f90 finite_diff.f90 elpol.f90
hamil_Irf.f90 elinear_response.f90
ilinear_response.f90 linear_optics.f90 setlocalpp.f90
twoelectron4o.f90 minimax ini.f90
wannier.f90 electron_OEP.f90 electron_lhf.f90
minimax_dependence.f90 minimax_functions1D.f90
minimax functions2D.f90 minimax_varpro.f90
minimax.f90 umco.f90 mlwf.f90 ratpol.f90 pade_fit.f90
screened_2e.f90 wave_cacher.f90 crpa.f90
chi_base.f90 wpot.f90 local_field.f90 ump2.f90
ump2kpar.f90 fcidump.f90 ump2no.f90 bse_te.f90
bse_lanczos.f90 bse.f90 bse_driver.f90
time_propagation.f90 esf.f90 acfdt.f90 afqmc.f90
rpax.f90 chi.f90 dmft.f90 GG_base.f90 acfdt_GG.f90
greens_orbital.f90 It_mp2.f90 rnd_orb_mp2.f90
greens_real_space.f90 chi_GG.f90 chi_super.f90
wave_interpolate.f90 wave_rotator.f90
sydmat.f90 rmm-diis_mlr.f90
linear_response_NMR.f90 wannier_interpol.f90
wave_window.f90 wap.f90 elphon_potential_struct.f90
elphon_potential.f90 elphon_accumulators.f90
elphon_kgrid.f90 transport.f90 elphon_common.f90
elphon_base.f90 elphon_triplets.f90
elphon_mels.f90 elphon_selfen_ph.f90
elphon_driver.f90 linear_response.f90 auger.f90 dmatrix.f90 phonon.f90 elphon_derivative.f90
wannier_mats.f90 elphon.f90 core_con_mat.f90 embed.f90 rpa_high.f90 main.f90 > .depend
make[2]: Leaving directory '/home/mzierten/VASP/vasp.6.5.1/build/std'
make[1]: Leaving directory '/home/mzierten/VASP/vasp.6.5.1/build/std' make -C build/std VERSION=std all
make[1]: Entering directory
'/home/mzierten/VASP/vasp.6.5.1/build/std'
rsync -ru ../../src/lib.
rsync -ru ../../src/parser. rsync -u ../../src/*.F ../../src/*.inc.
cp makefile.include parser cp makefile.include lib make -C parser -j1
make[2]: Entering directory
'/home/mzierten/VASP/vasp.6.5.1/build/std'
make[2]: warning: -j1 forced in submake: resetting
jobserver mode.
make -C lib -j1
make[2]: Entering directory
'/home/mzierten/VASP/vasp.6.5.1/build/std' make[2]: warning: -j1 forced in submake: resetting
jobserver mode. make libparser.a make libdmy.a make build_info make[3]: Entering directory
'/home/mzierten/VASP/vasp.6.5.1/build/std/lib' mpiifort -01 -free -names lowercase -c -o preclib.o
preclib.f90
make[3]: mpiifort: No such file or directory make[3]: [makefile:28: preclib.o] Error 127
***
make[3]: Leaving directory '/home/mzierten/VASP/vasp.6.5.1/build/std/lib' make[2]: [makefile:18: all] Error 2
***
make[2]: Leaving directory
'/home/mzierten/VASP/vasp.6.5.1/build/std/lib' make[1]: *** [makefile:169: lib] Error 2
***
make[1]: Waiting for unfinished jobs....
make[3]: Entering directory
'/home/mzierten/VASP/vasp.6.5.1/build/std/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory
'/home/mzierten/VASP/vasp.6.5.1/build/std/parser'
make[2]: Leaving directory
/home/mzierten/VASP/vasp.6.5.1/build/std/parser'
make[2]: Entering directory '/home/mzierten/VASP/vasp.6.5.1/build/std' printf " character(len=*), parameter :: cpp_options = '&\n&-DHOST=\"LinuxIFC\" &\n&-DMPI
&\n&-DMPI_BLOCK=8000 &\n&-Duse collective &\n&-DscaLAPACK &\n&-DCACHE_SIZE=4000 &\n&-Davoidalloc &\n&-Dvasp6 &\n&-Dtbdyn
&\n&-Dfock_dblbuf &\n&-DVASP_HDF5"\n">
build_info.inc
=
printf " character(len=*), parameter :: link_line '&\n&mpiifort &\n&-mkl=sequential &\n&-Llib &\n&-Idmy &\n&-Lparser &\n&-Iparser &\n&-Istdc++ &\n&-L/home/intel/mkl/latest/lib/intel64
&\n&-Imkl_scalapack_lp64 &\n&-Imkl_blacs_intelmpi_lp64
&\n&-L/usr/include/hdf5/openmpi
&\n&-Ihdf5_fortran"\n" >> build_info.inc printf " character(len=*), parameter :: fc '&\n&mpiifort"\n" >> build_info.inc printf " character(len=*), parameter :: fcl '&\n&mpiifort &\n&-mkl=sequential"\n" >> build_info.inc
=
=
=
printf " character(len=*), parameter :: fflags '&\n&-assume &\n&byterecl &\n&-w &\n&-xHOST"\n" >> build_info.inc printf " character(len=*), parameter :: llibs = '&\n&-Istdc++ &\n&-L/home/intel/mkl/latest/lib/intel64
&\n&-Imkl_scalapack_lp64
&\n&-Imkl_blacs_intelmpi_lp64 &\n&-L/usr/include/hdf5/openmpi
=
&\n&-lhdf5_fortran"\n" >> build_info.inc printf" character(len=*), parameter :: incs '&\n&-l/home/intel/mkl/latest/include/fftw &\n&-I/usr/include/hdf5/openmpi"\n" >> build_info.inc make[2]: Leaving directory '/home/mzierten/VASP/vasp.6.5.1/build/std'
make[1]: Leaving directory '/home/mzierten/VASP/vasp.6.5.1/build/std' [makefile:17: std] Error 2
make: ***Please guide us on how to resolve this issue. Thank you.
