Install Vasp/5.4.4 with Wannier90

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


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franklin_goldsmith1
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Install Vasp/5.4.4 with Wannier90

#1 Post by franklin_goldsmith1 » Fri Mar 21, 2025 1:22 pm

I installed vasp/5.4.4 with wannier90 but still received errors that

MLWF_READER: ERROR: VASP was compiled without wannier90 library, exiting now ...

Below is my makefile.include:

Code: Select all

$ cat makefile.include 
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
              -DCACHE_SIZE=4000 \
              -Davoidalloc \
              -Dvasp6 \
              -Duse_bse_te \
              -Dtbdyn \
              -Dfock_dblbuf \
	      -Duse_shmem \
	      -DLAPACK \
              -DscaLAPACK

CPP         = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC          = mpif90
FCL         = mpif90

FREE        = -free -names lowercase

FFLAGS      = -w -fallow-argument-mismatch -ffree-line-length-512 -Wno-deprecated-register -Wno-register -Wno-misleading-indentation -assume byterecl 

OFLAG       = -O2 -mtune=native -m64 
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      = icc -std=c++14
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1
FREE_LIB    = $(FREE)

OBJECTS_LIB = linpack_double.o getshmem.o

# For the parser library
CXX_PARS    = icpc
LIBS       += parser
LLIBS       += -Lparser -lparser -lstdc++

LLIBS +=/oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/wannier90-3.1.0-rplhe3gesryzzwiujiltrevi4scdg5tt/lib/libwannier.a

##
## 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 ?= -xHOST
FFLAGS     += $(VASP_TARGET_CPU)
 
# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL        += -qmkl
MKLROOT    ?= 
LLIBS      += -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -lpthread -lm -ldl
INCS        =-I$(MKLROOT)/include/fftw

# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
# Comment out the two lines below if you want to use scaLAPACK from MKL instead
SCALAPACK_ROOT ?= 
LLIBS      += -L${SCALAPACK_ROOT}/lib -lscalapack

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT  ?= 
LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS       += -I$(HDF5_ROOT)/include

# For libbeef
CPP_OPTIONS += -Dlibbeef
LIBBEEF_ROOT ?= 
LLIBS += -L$(LIBBEEF_ROOT)/lib -lbeef

# 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 (hardly any benefit in combination with MKL's FFTs)
#CPP_OPTION += -Dsysv
#FCL         = mpif90 fftlib.o -qmkl
#CXX_FFTLIB  = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS       += fftlib
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martin.schlipf
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Re: Install Vasp/5.4.4 with Wannier90

#2 Post by martin.schlipf » Fri Mar 21, 2025 1:59 pm

The section with Wannier90 is commented out in your makefile.include. You may also want to make sure that your version of Wannier90 is compatible with such an old version of VASP. The interface to Wannier90 has been improved multiple times over recent versions so I'm not sure whether all old VASP versions are compatible with different Wannier90 versions.

Martin Schlipf
VASP developer

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franklin_goldsmith1
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Re: Install Vasp/5.4.4 with Wannier90

#3 Post by franklin_goldsmith1 » Fri Mar 21, 2025 3:28 pm

According to the 5.x doc, only the line below is needed to integrate with wannier90:

Code: Select all

LLIBS += /your-wannier90-directory/libwannier.a

Is there a way to check if the wannier90 version is the cause of the issue?

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martin.schlipf
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Re: Install Vasp/5.4.4 with Wannier90

#4 Post by martin.schlipf » Fri Mar 21, 2025 3:37 pm

Sorry you missed the first part of the sentence (the bold part is important)

vaspwiki wrote:

To include the interface to Wannier90 (-DVASP2WANNIER90 or -DVASP2WANNIER90v2), one needs to specify:

LLIBS += /your-wannier90-directory/libwannier.a

It is also mentioned in the makefile.include file that you provided

Code: Select all

# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS    += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

Please uncomment these lines or add the CPP_OPTIONS to your makefile.include.

Martin Schlipf
VASP developer

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franklin_goldsmith1
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Re: Install Vasp/5.4.4 with Wannier90

#5 Post by franklin_goldsmith1 » Tue Mar 25, 2025 12:51 pm

Uncommenttng out the lines worked. The executable vasp_std is linked to the dynamic wannier90 library, not the static one. Our test job failed though with exit code 7. Below is the error file (I was not able to attach the file):

Code: Select all

$ cat err 

Currently Loaded Modules:
  1) intel-oneapi-mkl/2023.1.0-xbcd2g3
  2) intel-oneapi-compilers/2023.1.0-a7fw7qt
  3) cuda/12.2.0-4lgnkrh
  4) zlib/1.2.13-jv5y5e7
  5) openmpi/5.0.0-5ny2gy3
  6) zstd/1.5.5-zokfqsc
  7) pigz/2.7-zgdlry3
  8) openblas/0.3.23-u6k5fey
  9) libiconv/1.17-jwjcds2
 10) wannier90-mpi/3.1.0-rplhe3g
 11) libbeef/Nov2020-5t26zda
 12) netlib-scalapack-mpi/2.2.0-n3oyzhg
 13) hdf5-mpi/1.14.3-w6zaawh
 14) vasp-mpi/5.4.4-wannier-dl3op7p

 

[node2422:837759:0:837759] Caught signal 7 (Bus error: Sent by the kernel)
==== backtrace (tid: 837759) ====
 0 0x0000000000054df0 __GI___sigaction()  :0
 1 0x00000000014304f9 w90_parameters_mp_param_lib_set_atoms_()  ???:0
 2 0x00000000013fcc73 wannier_setup_()  ???:0
 3 0x0000000000f46ec5 mlwf_mp_mlwf_wannier90_()  ???:0
 4 0x00000000013dcf70 vamp_IP_do_rpa_()  ???:0
 5 0x00000000013b6bb7 MAIN__()  ???:0
 6 0x000000000041e47d main()  ???:0
 7 0x000000000003feb0 __libc_start_call_main()  ???:0
 8 0x000000000003ff60 __libc_start_main_alias_2()  :0
 9 0x000000000041e395 _start()  ???:0
=================================
forrtl: error (78): process killed (SIGTERM)
Image              PC                Routine            Line        Source             
libc.so.6          000014F54EFA7DF0  Unknown               Unknown  Unknown
libopen-pal.so.80  000014F54A5D16DF  opal_progress         Unknown  Unknown
libmpi.so.40.40.0  000014F54F3CA285  mca_pml_ucx_recv      Unknown  Unknown
libmpi.so.40.40.0  000014F54F275F75  ompi_coll_base_al     Unknown  Unknown
libmpi.so.40.40.0  000014F54F276488  ompi_coll_base_al     Unknown  Unknown
libmpi.so.40.40.0  000014F54F276E8C  ompi_coll_base_al     Unknown  Unknown
libmpi.so.40.40.0  000014F54F29ED98  ompi_coll_tuned_a     Unknown  Unknown
libmpi.so.40.40.0  000014F54F29A5DA  ompi_coll_tuned_a     Unknown  Unknown
libmpi.so.40.40.0  000014F54F212B2C  PMPI_Allreduce        Unknown  Unknown
libmpi_mpifh.so.4  000014F54F561405  mpi_allreduce_        Unknown  Unknown
vasp_std           0000000000427F46  Unknown               Unknown  Unknown
vasp_std           0000000000F46F07  Unknown               Unknown  Unknown
vasp_std           00000000013DCF70  Unknown               Unknown  Unknown
vasp_std           00000000013B6BB7  Unknown               Unknown  Unknown
vasp_std           000000000041E47D  Unknown               Unknown  Unknown
libc.so.6          000014F54EF92EB0  Unknown               Unknown  Unknown
libc.so.6          000014F54EF92F60  __libc_start_main     Unknown  Unknown
vasp_std           000000000041E395  Unknown               Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image              PC                Routine            Line        Source             
libc.so.6          000014A2C3394DF0  Unknown               Unknown  Unknown

...
Image              PC                Routine            Line        Source             
libc.so.6          000014B8CB3BBDF0  Unknown               Unknown  Unknown
libopen-pal.so.80  000014B8C6A21E85  Unknown               Unknown  Unknown
libopen-pal.so.80  000014B8C69E56FF  opal_progress         Unknown  Unknown
libmpi.so.40.40.0  000014B8CB60C800  ompi_request_defa     Unknown  Unknown
libmpi.so.40.40.0  000014B8CB68876B  ompi_coll_base_se     Unknown  Unknown
libmpi.so.40.40.0  000014B8CB689E6D  ompi_coll_base_al     Unknown  Unknown
libmpi.so.40.40.0  000014B8CB68A488  ompi_coll_base_al     Unknown  Unknown
libmpi.so.40.40.0  000014B8CB68AE8C  ompi_coll_base_al     Unknown  Unknown
libmpi.so.40.40.0  000014B8CB6B2D98  ompi_coll_tuned_a     Unknown  Unknown
libmpi.so.40.40.0  000014B8CB6AE5DA  ompi_coll_tuned_a     Unknown  Unknown
libmpi.so.40.40.0  000014B8CB626B2C  PMPI_Allreduce        Unknown  Unknown
libmpi_mpifh.so.4  000014B8CB975405  mpi_allreduce_        Unknown  Unknown
vasp_std           0000000000427F46  Unknown               Unknown  Unknown
vasp_std           0000000000F46F07  Unknown               Unknown  Unknown
vasp_std           00000000013DCF70  Unknown               Unknown  Unknown
vasp_std           00000000013B6BB7  Unknown               Unknown  Unknown
vasp_std           000000000041E47D  Unknown               Unknown  Unknown
libc.so.6          000014B8CB3A6EB0  Unknown               Unknown  Unknown
libc.so.6          000014B8CB3A6F60  __libc_start_main     Unknown  Unknown
vasp_std           000000000041E395  Unknown               Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image              PC                Routine            Line        Source             
libc.so.6          0000146550028DF0  Unknown               Unknown  Unknown
libucp.so.0.0.0    000014654B5A967A  ucp_worker_progre     Unknown  Unknown
libopen-pal.so.80  000014654B65263D  opal_progress         Unknown  Unknown
libmpi.so.40.40.0  0000146550279800  ompi_request_defa     Unknown  Unknown
libmpi.so.40.40.0  00001465502F576B  ompi_coll_base_se     Unknown  Unknown
libmpi.so.40.40.0  00001465502F6E6D  ompi_coll_base_al     Unknown  Unknown
libmpi.so.40.40.0  00001465502F7488  ompi_coll_base_al     Unknown  Unknown
libmpi.so.40.40.0  00001465502F7E8C  ompi_coll_base_al     Unknown  Unknown
libmpi.so.40.40.0  000014655031FD98  ompi_coll_tuned_a     Unknown  Unknown
libmpi.so.40.40.0  000014655031B5DA  ompi_coll_tuned_a     Unknown  Unknown
libmpi.so.40.40.0  0000146550293B2C  PMPI_Allreduce        Unknown  Unknown
libmpi_mpifh.so.4  00001465505E2405  mpi_allreduce_        Unknown  Unknown
vasp_std           0000000000427F46  Unknown               Unknown  Unknown
vasp_std           0000000000F46F07  Unknown               Unknown  Unknown
vasp_std           00000000013DCF70  Unknown               Unknown  Unknown
vasp_std           00000000013B6BB7  Unknown               Unknown  Unknown
vasp_std           000000000041E47D  Unknown               Unknown  Unknown
libc.so.6          0000146550013EB0  Unknown               Unknown  Unknown
libc.so.6          0000146550013F60  __libc_start_main     Unknown  Unknown
vasp_std           000000000041E395  Unknown               Unknown  Unknown
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martin.schlipf
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Re: Install Vasp/5.4.4 with Wannier90

#6 Post by martin.schlipf » Tue Mar 25, 2025 2:35 pm

Can you provide the final makefile.include that you used?

What do you get when you type

Code: Select all

ldd bin/vasp_std

If you compile VASP without Wannier90 support or run calculations that do not need Wannier90, can you run VASP without issues?

Martin Schlipf
VASP developer

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franklin_goldsmith1
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Re: Install Vasp/5.4.4 with Wannier90

#7 Post by franklin_goldsmith1 » Tue Mar 25, 2025 3:25 pm

Code: Select all

$ cat makefile.include 
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
              -DCACHE_SIZE=4000 \
              -Davoidalloc \
              -Dvasp6 \
              -Duse_bse_te \
              -Dtbdyn \
              -Dfock_dblbuf \
	      -Duse_shmem \
	      -DLAPACK \
              -DscaLAPACK

CPP         = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC          = mpif90
FCL         = mpif90

FREE        = -free -names lowercase

FFLAGS      = -w -fallow-argument-mismatch -ffree-line-length-512 -Wno-deprecated-register -Wno-register -Wno-misleading-indentation -assume byterecl 

OFLAG       = -O2 -mtune=native -m64 
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      = icc -std=c++14
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1
FREE_LIB    = $(FREE)

OBJECTS_LIB = linpack_double.o getshmem.o

# For the parser library
CXX_PARS    = icpc
LIBS       += parser
LLIBS       += -Lparser -lparser -lstdc++

LLIBS +=/oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/wannier90-3.1.0-rplhe3gesryzzwiujiltrevi4scdg5tt/lib/libwannier.a

##
## 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 ?= -xHOST
FFLAGS     += $(VASP_TARGET_CPU)
 
# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL        += -qmkl
MKLROOT    ?= 
LLIBS      += -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -lpthread -lm -ldl
INCS        =-I$(MKLROOT)/include/fftw

# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
# Comment out the two lines below if you want to use scaLAPACK from MKL instead
SCALAPACK_ROOT ?= 
LLIBS      += -L${SCALAPACK_ROOT}/lib -lscalapack

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT  ?= 
LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS       += -I$(HDF5_ROOT)/include

# For libbeef
CPP_OPTIONS += -Dlibbeef
LIBBEEF_ROOT ?= 
LLIBS += -L$(LIBBEEF_ROOT)/lib -lbeef

# For the VASP-2-Wannier90 interface (optional)
CPP_OPTIONS    += -DVASP2WANNIER90
WANNIER90_ROOT ?= /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/wannier90-3.1.0-rplhe3gesryzzwiujiltrevi4scdg5tt/
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
#CPP_OPTION += -Dsysv
#FCL         = mpif90 fftlib.o -qmkl
#CXX_FFTLIB  = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS       += fftlib

Code: Select all

$ ldd bin/vasp_std 
	linux-vdso.so.1 (0x00007ffcf097a000)
	libmkl_intel_lp64.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_intel_lp64.so.2 (0x00007fe2de771000)
	libmkl_intel_thread.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_intel_thread.so.2 (0x00007fe2db009000)
	libmkl_core.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_core.so.2 (0x00007fe2d6c28000)
	libiomp5.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libiomp5.so (0x00007fe2d67d7000)
	libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007fe2d65a0000)
	libmkl_gf_lp64.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_gf_lp64.so.2 (0x00007fe2d5681000)
	libmkl_gnu_thread.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_gnu_thread.so.2 (0x00007fe2d3ae2000)
	libmkl_sequential.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_sequential.so.2 (0x00007fe2d20d6000)
	libmkl_blacs_openmpi_lp64.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_blacs_openmpi_lp64.so.2 (0x00007fe2d208e000)
	libimf.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libimf.so (0x00007fe2d1c97000)
	libm.so.6 => /lib64/libm.so.6 (0x00007fe2d1bbc000)
	libscalapack.so => not found
	libhdf5_fortran.so.310 => not found
	libwannier.so => not found
	libmpi_usempif08.so.40 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libmpi_usempif08.so.40 (0x00007fe2d1b7f000)
	libmpi_usempi_ignore_tkr.so.40 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007fe2d1b70000)
	libmpi_mpifh.so.40 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libmpi_mpifh.so.40 (0x00007fe2d1b04000)
	libmpi.so.40 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libmpi.so.40 (0x00007fe2d174b000)
	libc.so.6 => /lib64/libc.so.6 (0x00007fe2d1542000)
	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fe2d1527000)
	libdl.so.2 => /lib64/libdl.so.2 (0x00007fe2d1522000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x00007fe2d151d000)
	librt.so.1 => /lib64/librt.so.1 (0x00007fe2d1516000)
	/lib64/ld-linux-x86-64.so.2 (0x00007fe2df9ad000)
	libintlc.so.5 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libintlc.so.5 (0x00007fe2d149a000)
	libcudart.so.12 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/cuda-12.2.0-4lgnkrhcomlf3rt3mirnu7wtmgyxtrbd/lib64/libcudart.so.12 (0x00007fe2d11f1000)
	libopen-pal.so.80 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libopen-pal.so.80 (0x00007fe2d10e8000)
	libucp.so.0 => /usr/lib64/libucp.so.0 (0x00007fe2d101c000)
	libucm.so.0 => /usr/lib64/libucm.so.0 (0x00007fe2d1000000)
	libucs.so.0 => /usr/lib64/libucs.so.0 (0x00007fe2d0e6a000)
	libuct.so.0 => /usr/lib64/libuct.so.0 (0x00007fe2d0e2d000)
	libpmix.so.2 => /usr/lib64/libpmix.so.2 (0x00007fe2d0c13000)
	libmunge.so.2 => /usr/lib64/libmunge.so.2 (0x00007fe2d0c0a000)
	libevent_core-2.1.so.7 => /usr/lib64/libevent_core-2.1.so.7 (0x00007fe2d0bd1000)
	libevent_pthreads-2.1.so.7 => /usr/lib64/libevent_pthreads-2.1.so.7 (0x00007fe2d0bca000)
	libhwloc.so.15 => /usr/lib64/libhwloc.so.15 (0x00007fe2d0b71000)
	libifport.so.5 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libifport.so.5 (0x00007fe2d0b42000)
	libifcoremt.so.5 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libifcoremt.so.5 (0x00007fe2d09b6000)
	libsvml.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libsvml.so (0x00007fe2cf2e2000)
	libirng.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libirng.so (0x00007fe2cefc7000)
	libz.so.1 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/zlib-1.2.13-jv5y5e7lstxpe7urzow6wr42b44vclu3/lib/libz.so.1 (0x00007fe2cefad000)

Users haven't reported errors for the module vasp/5.4.4 that was built without wannier90.

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martin.schlipf
Global Moderator
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Posts: 594
Joined: Fri Nov 08, 2019 7:18 am

Re: Install Vasp/5.4.4 with Wannier90

#8 Post by martin.schlipf » Wed Mar 26, 2025 7:28 am

  • You do not need this line in the makefile.include anymore

    Code: Select all

    LLIBS +=/oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/wannier90-3.1.0-rplhe3gesryzzwiujiltrevi4scdg5tt/lib/libwannier.a

    that is already dealt with by these lines

    Code: Select all

    CPP_OPTIONS    += -DVASP2WANNIER90
WANNIER90_ROOT ?= /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/wannier90-3.1.0-rplhe3gesryzzwiujiltrevi4scdg5tt/
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

  • Also I do not think hdf5 is supported in VASP.5.4.4 yet. You can grep for VASP_HDF5 in your src folder, I don't think there is anything. Then you can remove/comment out

    Code: Select all

    # HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT  ?= 
LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS       += -I$(HDF5_ROOT)/include

  • If ldd does not find the libraries

    Code: Select all

    	libscalapack.so => not found
	libhdf5_fortran.so.310 => not found
	libwannier.so => not found

    you need to add to your LD_LIBRARY_PATH

    Code: Select all

    export LD_LIBRARY_PATH=/oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/wannier90-3.1.0-rplhe3gesryzzwiujiltrevi4scdg5tt/lib:$LD_LIBRARY_PATH

  • Finally you need to provide a SCALAPACK_ROOT or use SCALAPACK from mkl to resolve the last missing dependency.

Martin Schlipf
VASP developer

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franklin_goldsmith1
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Posts: 10
Joined: Thu Mar 03, 2022 1:58 pm

Re: Install Vasp/5.4.4 with Wannier90

#9 Post by franklin_goldsmith1 » Thu Mar 27, 2025 1:02 pm

The last ldd command ran with vasp_std without dependent modules being loaded. Below is the ldd command output for our module with dependent modules being loaded. Are there any issues linking libraries?

Code: Select all

$ module load vasp-mpi/5.4.4-wannier-dl3op7p 
$ ldd `which vasp_std`
	linux-vdso.so.1 (0x00007ffd94ba1000)
	libmkl_intel_lp64.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_intel_lp64.so.2 (0x00007f9842a6b000)
	libmkl_intel_thread.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_intel_thread.so.2 (0x00007f983f305000)
	libmkl_core.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_core.so.2 (0x00007f983af24000)
	libiomp5.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libiomp5.so (0x00007f983aad3000)
	libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f983a89c000)
	libmkl_gf_lp64.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_gf_lp64.so.2 (0x00007f983997b000)
	libmkl_gnu_thread.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_gnu_thread.so.2 (0x00007f9837dde000)
	libmkl_sequential.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_sequential.so.2 (0x00007f98363d2000)
	libmkl_blacs_openmpi_lp64.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-mkl-2023.1.0-xbcd2g3myicmoznxp4pajepy7y2xzsvh/mkl/2023.1.0/lib/intel64/libmkl_blacs_openmpi_lp64.so.2 (0x00007f983638a000)
	libimf.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libimf.so (0x00007f9835f93000)
	libm.so.6 => /lib64/libm.so.6 (0x00007f9835eb6000)
	libscalapack.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/netlib-scalapack-2.2.0-n3oyzhgonrkkns4lxzvi2shvtles2j24/lib/libscalapack.so (0x00007f983584c000)
	libhdf5_fortran.so.310 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/hdf5-1.14.3-w6zaawho5wfx2nkkmf35663aibhmslo4/lib/libhdf5_fortran.so.310 (0x00007f9835801000)
	libwannier.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/wannier90-3.1.0-rplhe3gesryzzwiujiltrevi4scdg5tt/lib/libwannier.so (0x00007f983566c000)
	libmpi_usempif08.so.40 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libmpi_usempif08.so.40 (0x00007f9835631000)
	libmpi_usempi_ignore_tkr.so.40 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007f9835620000)
	libmpi_mpifh.so.40 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libmpi_mpifh.so.40 (0x00007f98355b6000)
	libmpi.so.40 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libmpi.so.40 (0x00007f98351fd000)
	libc.so.6 => /lib64/libc.so.6 (0x00007f9834ff4000)
	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f9834fd9000)
	libdl.so.2 => /lib64/libdl.so.2 (0x00007f9834fd2000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f9834fcd000)
	librt.so.1 => /lib64/librt.so.1 (0x00007f9834fc8000)
	/lib64/ld-linux-x86-64.so.2 (0x00007f9843cab000)
	libintlc.so.5 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libintlc.so.5 (0x00007f9834f4c000)
	libopenblas.so.0 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/openblas-0.3.23-u6k5feyrensgcey2je2ik2pmjcbacipv/lib/libopenblas.so.0 (0x00007f9832a5a000)
	libirng.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libirng.so (0x00007f983273f000)
	libifport.so.5 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libifport.so.5 (0x00007f9832710000)
	libifcoremt.so.5 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libifcoremt.so.5 (0x00007f9832584000)
	libsvml.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/intel-oneapi-compilers-2023.1.0-a7fw7qt6v3kzr5ihrzba6qyel4xpdsk2/compiler/2023.1.0/linux/compiler/lib/intel64_lin/libsvml.so (0x00007f9830eb0000)
	libhdf5_f90cstub.so.310 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/hdf5-1.14.3-w6zaawho5wfx2nkkmf35663aibhmslo4/lib/../lib/libhdf5_f90cstub.so.310 (0x00007f9830e90000)
	libhdf5.so.310 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/hdf5-1.14.3-w6zaawho5wfx2nkkmf35663aibhmslo4/lib/../lib/libhdf5.so.310 (0x00007f98309ff000)
	libcudart.so.12 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/cuda-12.2.0-4lgnkrhcomlf3rt3mirnu7wtmgyxtrbd/lib64/libcudart.so.12 (0x00007f9830756000)
	libopen-pal.so.80 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/openmpi-5.0.0-5ny2gy3wi77hksenwrwjdwuowbenwiek/lib/libopen-pal.so.80 (0x00007f983064d000)
	libucp.so.0 => /usr/lib64/libucp.so.0 (0x00007f9830583000)
	libucm.so.0 => /usr/lib64/libucm.so.0 (0x00007f9830565000)
	libucs.so.0 => /usr/lib64/libucs.so.0 (0x00007f98303cf000)
	libuct.so.0 => /usr/lib64/libuct.so.0 (0x00007f9830392000)
	libpmix.so.2 => /usr/lib64/libpmix.so.2 (0x00007f9830178000)
	libmunge.so.2 => /usr/lib64/libmunge.so.2 (0x00007f983016f000)
	libevent_core-2.1.so.7 => /usr/lib64/libevent_core-2.1.so.7 (0x00007f9830136000)
	libevent_pthreads-2.1.so.7 => /usr/lib64/libevent_pthreads-2.1.so.7 (0x00007f983012f000)
	libhwloc.so.15 => /usr/lib64/libhwloc.so.15 (0x00007f98300d6000)
	libgfortran.so.5 => /lib64/libgfortran.so.5 (0x00007f982fe1a000)
	libz.so.1 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/zlib-1.2.13-jv5y5e7lstxpe7urzow6wr42b44vclu3/lib/libz.so.1 (0x00007f982fdfe000)
	libsz.so.2 => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/gcc-11.3.1/libaec-1.0.6-6ip3exvy6inswgrr5ixaneohfgl4tzsz/lib64/libsz.so.2 (0x00007f982fdf1000)
	libquadmath.so.0 => /lib64/libquadmath.so.0 (0x00007f982fda5000)
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martin.schlipf
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Posts: 594
Joined: Fri Nov 08, 2019 7:18 am

Re: Install Vasp/5.4.4 with Wannier90

#10 Post by martin.schlipf » Mon Mar 31, 2025 3:03 pm

Well, it finds all the libraries now. I cannot tell you whether it finds the correct ones, that depends which libraries you wanted to link against. In general, the libraries found by ldd should be the same that you set in your makefile.include. For the Wannier library that seems to be the case now.

Code: Select all

WANNIER90_ROOT ?= /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/wannier90-3.1.0-rplhe3gesryzzwiujiltrevi4scdg5tt/
 libwannier.so => /oscar/rt/9.2/software/0.20-generic/0.20.1/opt/spack/linux-rhel9-x86_64_v3/oneapi-2023.1.0/wannier90-3.1.0-rplhe3gesryzzwiujiltrevi4scdg5tt/lib/libwannier.so

Do you still get issues when running the code?

Martin Schlipf
VASP developer

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martin.schlipf
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Posts: 594
Joined: Fri Nov 08, 2019 7:18 am

Re: Install Vasp/5.4.4 with Wannier90

#11 Post by martin.schlipf » Mon Mar 31, 2025 3:07 pm

PS: I am not sure whether VASP.5.4 will work with Wannier90 >= 3. The latter was released after VASP.5.4 and I don't know if their API was consistent enough not to cause conflicts with VASP.

Martin Schlipf
VASP developer

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