Dear Tech Support Team,
I am compiling the VASP6.3.2 on my local workstation, but encounter some issue. I would really appreciate your assistance.
My hardware
(simswarmtestvasp) [Jacob@research-server vasp.6.3.2]$ lscpu
Architecture: x86_64
CPU op-mode(s): 32-bit, 64-bit
Byte Order: Little Endian
CPU(s): 4
On-line CPU(s) list: 0-3
Thread(s) per core: 1
Core(s) per socket: 4
Socket(s): 1
NUMA node(s): 1
Vendor ID: AuthenticAMD
CPU family: 23
Model: 49
Model name: AMD EPYC 7702 64-Core Processor
Stepping: 0
CPU MHz: 1996.250
BogoMIPS: 3992.50
Virtualisation: AMD-V
Hypervisor vendor: KVM
Virtualisation type: full
L1d cache: 64K
L1i cache: 64K
L2 cache: 512K
L3 cache: 16384K
NUMA node0 CPU(s): 0-3
Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ht syscall nx mmxext fxsr_opt pdpe1gb rdtscp lm rep_good nopl cpuid extd_apicid tsc_known_freq pni pclmulqdq ssse3 fma cx16 sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand hypervisor lahf_lm cmp_legacy svm cr8_legacy abm sse4a misalignsse 3dnowprefetch osvw perfctr_core ssbd ibrs ibpb stibp vmmcall fsgsbase tsc_adjust bmi1 avx2 smep bmi2 rdseed adx smap clflushopt clwb sha_ni xsaveopt xsavec xgetbv1 xsaves clzero xsaveerptr wbnoinvd arat npt nrip_save umip rdpid arch_capabilities
My choice of requirements
Compliers: GCC compiler
Numerical Libraries: the combination of FFTW, OpenBLAS, and ScaLAPACK
MPI Implementation: OpenMPI
My makefile.include:
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90 -fopenmp
FCL = mpif90 -fopenmp
FREE = -ffree-form -ffree-line-length-none
FFLAGS = -w -ffpe-summary=none
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = gcc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = g++
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## 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 ?= -march=native
FFLAGS += $(VASP_TARGET_CPU)
# For gcc-10 and higher (comment out for older versions)
#FFLAGS += -fallow-argument-mismatch
# BLAS and LAPACK (mandatory)
OPENBLAS_ROOT ?= /usr/lib/x86_64-linux-gnu
BLASPACK = -L$(OPENBLAS_ROOT)/lib -lopenblas
# scaLAPACK (mandatory)
SCALAPACK_ROOT ?= /usr/lib/x86_64-linux-gnu
SCALAPACK = -L$(SCALAPACK_ROOT)/lib -lscalapack
LLIBS += $(SCALAPACK) $(BLASPACK)
# FFTW (mandatory)
FFTW_ROOT ?= /usr
LLIBS += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
INCS += -I$(FFTW_ROOT)/include
# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (recommended)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
#LIBS += fftlib
#LLIBS += -ldl
I have configured the path/to/mandatory/packages, and encounter the error message as follows:
(simswarmtestvasp) [Jacob@research-server vasp.6.3.2]$ make DEPS=1 -j4 all
if [ ! -d build/std ] ; then mkdir -p build/std ; fi
if [ ! -d build/gam ] ; then mkdir -p build/gam ; fi
if [ ! -d build/ncl ] ; then mkdir -p build/ncl ; fi
cp src/makefile src/.objects src/makedeps.awk makefile.include build/std
cp src/makefile src/.objects src/makedeps.awk makefile.include build/gam
cp src/makefile src/.objects src/makedeps.awk makefile.include build/ncl
make -C build/std VERSION=std check
make -C build/gam VERSION=gam check
make -C build/ncl VERSION=ncl check
make[1]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
exit 0
make[1]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
exit 0
make[1]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
make[1]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
make -C build/gam VERSION=gam dependencies -j1
make -C build/std VERSION=std dependencies -j1
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
exit 0
make[1]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
make -C build/ncl VERSION=ncl dependencies -j1
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[1]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
rsync -u ../../src/*.F ../../src/*.inc .
make[1]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
rsync -u ../../src/*.F ../../src/*.inc .
make[1]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
rsync -u ../../src/*.F ../../src/*.inc .
make depend
make depend
make depend
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
awk -f makedeps.awk c2f_interface.f90 nccl2for.f90 simd.f90 base.f90 profiling.f90 string.f90 tutor.f90 version.f90 command_line.f90 vhdf5_base.f90 incar_reader.f90 reader_base.f90 openmp.f90 openacc_struct.f90 mpi.f90 mpi_shmem.f90 mathtools.f90 hamil_struct.f90 radial_struct.f90 pseudo_struct.f90 mgrid_struct.f90 wave_struct.f90 nl_struct.f90 mkpoints_struct.f90 poscar_struct.f90 afqmc_struct.f90 fock_glb.f90 chi_glb.f90 smart_allocate.f90 xml.f90 extpot_glb.f90 constant.f90 ml_ff_c2f_interface.f90 ml_ff_prec.f90 ml_ff_constant.f90 ml_ff_taglist.f90 ml_ff_struct.f90 ml_ff_mpi_help.f90 ml_ff_mpi_shmem.f90 vdwforcefield_glb.f90 jacobi.f90 main_mpi.f90 openacc.f90 scala.f90 asa.f90 lattice.f90 poscar.f90 ini.f90 mgrid.f90 ml_ff_error.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_ff.f90 ml_ff_mlff.f90 setex_struct.f90 xclib.f90 vdw_nl.f90 xclib_grad.f90 setex.f90 radial.f90 pseudo.f90 gridq.f90 ebs.f90 symlib.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 xcgrad.f90 xcspin.f90 potex1.f90 potex2.f90 constrmag.f90 cl_shift.f90 relativistic.f90 LDApU.f90 paw_base.f90 metagga.f90 egrad.f90 pawsym.f90 pawfock.f90 pawlhf.f90 diis.f90 rhfatm.f90 hyperfine.f90 fock_ace.f90 paw.f90 mkpoints_full.f90 charge.f90 Lebedev-Laikov.f90 stockholder.f90 dipol.f90 solvation.f90 scpc.f90 pot.f90 tet.f90 dos.f90 elf.f90 hamil_rot.f90 chain.f90 dyna.f90 fileio.f90 vhdf5.f90 sphpro.f90 us.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 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.f90 force.f90 pwlhf.f90 gw_model.f90 optreal.f90 steep.f90 rmm-diis.f90 davidson.f90 david_inner.f90 root_find.f90 lcao_bare.f90 locproj.f90 electron_common.f90 electron.f90 rot.f90 electron_all.f90 shm.f90 pardens.f90 optics.f90 constr_cell_relax.f90 stm.f90 finite_diff.f90 elpol.f90 hamil_lr.f90 rmm-diis_lr.f90 subrot_lr.f90 lr_helper.f90 hamil_lrf.f90 elinear_response.f90 ilinear_response.f90 linear_optics.f90 setlocalpp.f90 wannier.f90 electron_OEP.f90 electron_lhf.f90 twoelectron4o.f90 gauss_quad.f90 m_unirnk.f90 minimax_ini.f90 minimax_dependence.f90 minimax_functions1D.f90 minimax_functions2D.f90 minimax_struct.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.f90 time_propagation.f90 acfdt.f90 afqmc.f90 rpax.f90 chi.f90 acfdt_GG.f90 dmft.f90 GG_base.f90 greens_orbital.f90 lt_mp2.f90 rnd_orb_mp2.f90 greens_real_space.f90 chi_GG.f90 chi_super.f90 sydmat.f90 rmm-diis_mlr.f90 linear_response_NMR.f90 wannier_interpol.f90 wave_interpolate.f90 linear_response.f90 auger.f90 dmatrix.f90 phonon.f90 wannier_mats.f90 elphon.f90 core_con_mat.f90 embed.f90 extpot.f90 rpa_high.f90 fftmpiw.f90 fftmpi_map.f90 fftw3d.f90 fft3dlib.f90 main.f90 > .depend
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
awk -f ...(similar as above) > .depend
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
awk -f ...(similar as above) > .depend
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
make[1]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
make -C build/std VERSION=std all
make[1]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
rsync -ru ../../src/lib .
rsync -ru ../../src/parser .
cp makefile.include parser
cp makefile.include lib
make -C parser -j1
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make libparser.a
make[3]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std/parser'
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std/parser'
rsync -u ../../src/*.F ../../src/*.inc .
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
make -C lib -j1
make[1]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make libdmy.a
make[3]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std/lib'
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std/lib'
make -C build/ncl VERSION=ncl all
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
make[1]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
make -C build/gam VERSION=gam all
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std
make[1]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
rsync -ru ../../src/lib .
make[1]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
rsync -ru ../../src/lib .
rsync -ru ../../src/parser .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make libdmy.a
cp makefile.include parser
make -C parser -j1
make[3]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam/lib'
cp makefile.include lib
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam/lib'
rsync -ru ../../src/parser .
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make libparser.a
make -C lib -j1
make[3]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl/parser'
cp makefile.include parser
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl/parser'
rsync -u ../../src/*.F ../../src/*.inc .
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make -C parser -j1
make libdmy.a
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make libparser.a
make[3]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl/lib'
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl/lib'
rsync -u ../../src/*.F ../../src/*.inc .
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
mpif90 -fopenmp -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_constant.o ml_ff_taglist.o ml_ff_struct.o ml_ff_mpi_help.o ml_ff_mpi_shmem.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o ml_ff_error.o ml_ff_mpi.o ml_ff_helper.o ml_ff_logfile.o ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff.o ml_ff_mlff.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o random.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_reader.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o umco.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o rpa_high.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser -lstdc++ -L/usr/lib/x86_64-linux-gnu/lib -lscalapack -L/usr/lib/x86_64-linux-gnu/lib -lopenblas -L/usr/lib -lfftw3 -lfftw3_omp
make[3]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam/parser'
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam/parser'
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_gam
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_ncl
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
mpif90 ...(similar as above) -lfftw3_omp
make[2]: Entering directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
mpif90 ...(similar as above) -lfftw3_omp
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
cp: cannot create regular file '../../bin/vasp_gam': No such file or directory
makefile:129: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/gam'
makefile:13: recipe for target 'gam' failed
make: *** [gam] Error 2
make: *** Waiting for unfinished jobs....
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
cp: cannot create regular file '../../bin/vasp_std': No such file or directory
makefile:129: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/std'
makefile:13: recipe for target 'std' failed
make: *** [std] Error 2
make[2]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
cp: cannot create regular file '../../bin/vasp_ncl': No such file or directory
makefile:129: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/home/unimelb.edu.au/yakniu/src/vasp.6.3.2/build/ncl'
makefile:13: recipe for target 'ncl' failed
make: *** [ncl] Error 2
Can you please help me identify the error and correct where necessary?
Thank you very much!
VASP6.3.2 Installation assistance
Moderators: Global Moderator, Moderator
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- Global Moderator
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Re: VASP6.3.2 Installation assistance
Dear yakang_niu,
Could you write the compilation output to a file and upload it here? Seems that there are some missing lines that might help with figuring out what went wrong.
Kind regards,
Pedro Melo
Could you write the compilation output to a file and upload it here? Seems that there are some missing lines that might help with figuring out what went wrong.
Kind regards,
Pedro Melo
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- Newbie
- Posts: 2
- Joined: Mon Jul 24, 2023 8:36 am
Re: VASP6.3.2 Installation assistance
Dear Pedro_Melo,
Sorry for the late reply. I have figured out that my system was the amd processor so I switched to AOCC, AOCL and OPENMPI for compilation. The attached zip file includes the makefile, makefile.include and the error output. It looked similar to the error messages when I was using the previous choice of requirements, being GCC, the combination of FFTW, OpenBLAS, and ScaLAPACK, and OpenMPI.
I really appreciate your assistance!
Thank you again
Sorry for the late reply. I have figured out that my system was the amd processor so I switched to AOCC, AOCL and OPENMPI for compilation. The attached zip file includes the makefile, makefile.include and the error output. It looked similar to the error messages when I was using the previous choice of requirements, being GCC, the combination of FFTW, OpenBLAS, and ScaLAPACK, and OpenMPI.
I really appreciate your assistance!
Thank you again
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- Global Moderator
- Posts: 127
- Joined: Thu Nov 03, 2022 1:03 pm
Re: VASP6.3.2 Installation assistance
Dear yakang_niu,
Unfortunately I have not been able to reproduce your compilation error using
$ gfortran --version
GNU Fortran (Spack GCC) 11.2.0
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
$ mpif90 --version
GNU Fortran (Spack GCC) 11.2.0
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
Could you try a new compilation but specifying the line length this time? Also, could you look into the file minimax_functions1D.f90 and look at what happens between the lines where
MODULE minimax_functions1D
and
CONTAINS
show up?
Kind regards, Pedro Melo
Unfortunately I have not been able to reproduce your compilation error using
$ gfortran --version
GNU Fortran (Spack GCC) 11.2.0
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
$ mpif90 --version
GNU Fortran (Spack GCC) 11.2.0
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
Could you try a new compilation but specifying the line length this time? Also, could you look into the file minimax_functions1D.f90 and look at what happens between the lines where
MODULE minimax_functions1D
and
CONTAINS
show up?
Kind regards, Pedro Melo