VASP 6.3.0 fftw multiple reference during linking

[davidnormal]

Hi,

I'm using ubuntu20.04 with nvhpc22.2. I am facing some strange issues with multiple reference and undefined reference during linking stage

error message:
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-f77api.o): in function `dfftw_init_threads_':
/home/dx/repo/fftw-3.3.10/threads/f77funcs.h:37: multiple definition of `dfftw_init_threads_'; fftlib.o:/home/dx/repo/vasp-6.3.0-nvhpc222/build/std/fftlib/src/fftlib.cpp:27: first defined here
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-f77api.o): in function `dfftw_cleanup_threads_':
/home/dx/repo/fftw-3.3.10/threads/f77funcs.h:42: multiple definition of `dfftw_cleanup_threads_'; fftlib.o:/home/dx/repo/vasp-6.3.0-nvhpc222/build/std/fftlib/src/fftlib.cpp:82: first defined here
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-api.o): in function `fftw_init_threads':
/home/dx/repo/fftw-3.3.10/threads/api.c:40: multiple definition of `fftw_init_threads'; fftlib.o:/home/dx/repo/vasp-6.3.0-nvhpc222/build/std/fftlib/src/fftlib.cpp:12: first defined here
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-api.o): in function `fftw_cleanup_threads':
/home/dx/repo/fftw-3.3.10/threads/api.c:61: multiple definition of `fftw_cleanup_threads'; fftlib.o:/home/dx/repo/vasp-6.3.0-nvhpc222/build/std/fftlib/src/fftlib.cpp:67: first defined here/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-api.o): in function `fftw_plan_with_nthreads':
/home/dx/repo/fftw-3.3.10/threads/api.c:71: multiple definition of `fftw_plan_with_nthreads'; fftlib.o:/home/dx/repo/vasp-6.3.0-nvhpc222/build/std/fftlib/src/fftlib.cpp:32: first defined here
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-api.o): in function `fftw_init_threads':
/home/dx/repo/fftw-3.3.10/threads/api.c:51: undefined reference to `fftw_the_planner'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-api.o): in function `fftw_plan_with_nthreads':
/home/dx/repo/fftw-3.3.10/threads/api.c:79: undefined reference to `fftw_the_planner'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/api.c:80: undefined reference to `fftw_imax'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-api.o): in function `fftw_planner_nthreads':
/home/dx/repo/fftw-3.3.10/threads/api.c:85: undefined reference to `fftw_the_planner'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-api.o): in function `threads_register_hooks':
/home/dx/repo/fftw-3.3.10/threads/api.c:28: undefined reference to `fftw_mksolver_ct_hook'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/api.c:29: undefined reference to `fftw_mksolver_hc2hc_hook'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-api.o): in function `threads_unregister_hooks':
/home/dx/repo/fftw-3.3.10/threads/api.c:34: undefined reference to `fftw_mksolver_ct_hook'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/api.c:35: undefined reference to `fftw_mksolver_hc2hc_hook'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-conf.o): in function `fftw_threads_conf_standard':
/home/dx/repo/fftw-3.3.10/threads/conf.c:35: undefined reference to `fftw_solvtab_exec'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-dft-vrank-geq1.o): in function `awake':
/home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:77: undefined reference to `fftw_plan_awake'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-dft-vrank-geq1.o): in function `destroy':
/home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:85: undefined reference to `fftw_plan_destroy_internal'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:86: undefined reference to `fftw_ifree'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-dft-vrank-geq1.o): in function `mkplan':
/home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:164: undefined reference to `fftw_malloc_plain'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:167: undefined reference to `fftw_tensor_copy'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:171: undefined reference to `fftw_mkproblem_dft'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:174: undefined reference to `fftw_mkplan_d'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:177: undefined reference to `fftw_tensor_destroy'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:179: undefined reference to `fftw_mkplan_dft'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:187: undefined reference to `fftw_ops_zero'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:190: undefined reference to `fftw_ops_add2'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:199: undefined reference to `fftw_plan_destroy_internal'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:200: undefined reference to `fftw_ifree'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:202: undefined reference to `fftw_tensor_destroy'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-dft-vrank-geq1.o): in function `fftw_dft_thr_vrank_geq1_register':
/home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:223: undefined reference to `fftw_solver_register'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-dft-vrank-geq1.o): in function `pickdim':
/home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:104: undefined reference to `fftw_pickdim'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-dft-vrank-geq1.o): in function `mksolver':
/home/dx/repo/fftw-3.3.10/threads/dft-vrank-geq1.c:209: undefined reference to `fftw_mksolver'/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-dft-vrank-geq1.o):(.data+0x0): undefined reference to `fftw_dft_solve'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-ct.o): in function `awake':
/home/dx/repo/fftw-3.3.10/threads/ct.c:87: undefined reference to `fftw_plan_awake'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/ct.c:89: undefined reference to `fftw_plan_awake'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-ct.o): in function `destroy':
/home/dx/repo/fftw-3.3.10/threads/ct.c:96: undefined reference to `fftw_plan_destroy_internal'/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/ct.c:98: undefined reference to `fftw_plan_destroy_internal'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/ct.c:99: undefined reference to `fftw_ifree'
/usr/bin/ld: /home/dx/app/fftw3310/lib/libfftw3_omp.a(libfftw3_omp_la-ct.o): in function `mkplan':
/home/dx/repo/fftw-3.3.10/threads/ct.c:131: undefined reference to `fftw_ct_applicable'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/ct.c:137: undefined reference to `fftw_choose_radix'
/usr/bin/ld: /home/dx/repo/fftw-3.3.10/threads/ct.c:140: undefined reference to `fftw_tensor_tornk1'
...



makefile

# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxNV\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dqd_emulate \
-Dfock_dblbuf \
-D_OPENMP \
-D_OPENACC \
-DUSENCCL -DUSENCCLP2P

CPP = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)

# N.B.: you might need to change the cuda-version here
# to one that comes with your NVIDIA-HPC SDK
FC = mpif90 -acc -gpu=cc70,cuda11.0 -mp
FCL = mpif90 -acc -gpu=cc70,cuda11.0 -mp -c++libs

FREE = -Mfree

FFLAGS = -Mbackslash -Mlarge_arrays

OFLAG = -fast

DEBUG = -Mfree -O0 -traceback

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o

LLIBS = -cudalib=cublas,cusolver,cufft,nccl -cuda

# Redefine the standard list of O1 and O2 objects
SOURCE_O1 := pade_fit.o
SOURCE_O2 := pead.o

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = nvfortran
CC_LIB = nvc -w
CFLAGS_LIB = -O
FFLAGS_LIB = -O1 -Mfixed
FREE_LIB = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS = nvc++ --no_warnings

##
## 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 ...
##

# Specify your NV HPC-SDK installation (mandatory)
#... first try to set it automatically
NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')

# If the above fails, then NVROOT needs to be set manually
#NVHPC ?= /opt/nvidia/hpc_sdk
#NVVERSION = 21.11
#NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION)

# Software emulation of quadruple precsion (mandatory)
QD ?= $(NVROOT)/compilers/extras/qd
LLIBS += -L$(QD)/lib -lqdmod -lqd
INCS += -I$(QD)/include/qd

# BLAS (mandatory)
BLAS = -lblas

# LAPACK (mandatory)
LAPACK = -llapack

# scaLAPACK (mandatory)
SCALAPACK = -Mscalapack

LLIBS += $(SCALAPACK) $(LAPACK) $(BLAS)

# FFTW (mandatory)
FFTW_ROOT = /home/dx/app/fftw3310
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 (experimental)
CPP_OPTIONS+= -Dsysv
FCL += fftlib.o
CXX_FFTLIB = nvc++ -mp --no_warnings -std=c++11 -DFFTLIB_THREADSAFE
INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
LIBS += fftlib
LLIBS += -ldl


This issue disappear when I disable the experimental fftlib library or linking with intel mkl and fftw

My fftw is configured with nvhpc by:

CC=nvc CXX=nvc++ FC=nvfortran ./configure --enable-openmp --enable-mpi

[ferenc_karsai]

Thank you very much for reporting that problem.
That will shurely help other users that encounter the problem.

We haven't installed nvhcp 22.2 so we could not test the problem. At least in versions up to 21.2 I don't see a problem.