VASP6.3.2 Installation assistance

[yakang_niu]

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!

[pedro_melo]

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

[yakang_niu]

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

[pedro_melo]

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