Tests failing for VASP 6.3.2 on A64FX with Arm and OpenMPI
Posted: Fri Mar 15, 2024 12:53 pm
Hi All,
I'm trying to build VASP 6.3.2 on an A64FX cluster using the Arm 23.10 compilers + Armpl libraries, with OpenMPI and HDF5.
The build "works" successfully, but there are a lot of tests that are failing.
My makefile.include is below (and also attached with the test log).
Note that I'm building with a patch for vaspsol, but I encounter these errors even building the non-vaspsol version.
Does anybody see anything I might be doing wrong or have suggestions for what I should try to solve these failing tests?
Many thanks!
Dave
I'm trying to build VASP 6.3.2 on an A64FX cluster using the Arm 23.10 compilers + Armpl libraries, with OpenMPI and HDF5.
The build "works" successfully, but there are a lot of tests that are failing.
My makefile.include is below (and also attached with the test log).
Note that I'm building with a patch for vaspsol, but I encounter these errors even building the non-vaspsol version.
Code: Select all
# Default precompiler options
CPP_OPTIONS = -DHOST=\"FJ-A64FX\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP \
-Dqd_emulate \
-Dsol_compat
CPP = cpp -P -traditional-cpp $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)
# N.B.: to cross-compile for A64FX on X86_64 replace mpifrt, frt, fcc, and FCC
# by mpifrtpx, frtpx, fccpx, and FCCpx, respectively.
FC = mpif90 -fno-backslash -fopenmp
FCL = mpif90 -fno-backslash -fopenmp
FREE = -ffree-form -ffree-line-length-none
FFLAGS = -w -mcpu=a64fx -fopenmp
OFLAG = -O2 -g -mcpu=a64fx -armpl
OFLAG_IN = $(OFLAG)
DEBUG = -O0 -g
OFLAG_1 = -O1
OFLAG_2 = -O2
OFLAG_3 = -Ofast
ARMPL_DIR = /lustre/software/arm/23.10/armpl-23.10.0_RHEL-8_arm-linux-compiler
BLAS = -L$(ARMPL_DIR)/lib -larmpl_lp64_mp
#BLAS = -lopenblas
LAPACK = -L$(LIBDIR)/lib -larmpl_lp64_mp
#LAPACK = -llapack
SCALAPACK = -L/lustre/software/scalapack/arm23.10/armpl23.10/2.2.0/lib -lscalapack
BLACS = /lustre/software/blacs/arm21/BLACS2/LIB/blacs_MPI-LINUX-0.a
QD_LIB += -L/lustre/software/qd/arm23/2.3.24/lib -lqdmod -lqd
INCS += -I/lustre/software/qd/arm23/2.3.24/include
INCS += -I/lustre/software/qd/arm23/2.3.24/include/qd
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(INCS) $(QD_LIB)
OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
OBJECTS_O1 += minimax_dependence.o 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 = armclang
#CFLAGS_LIB = -O3
CFLAGS_LIB = -O2
FFLAGS_LIB = $(OFLAG)
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = armclang++
LLIBS += -lstdc++ -Lparser -lparser
##
## 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 ...
##
# BLAS, LAPACK, and SCALAPACK (mandatory)
#LLIBS += -SSL2BLAMP -SCALAPACK
FFTW ?= ${ARMPL_DIR}
LLIBS += -L$(FFTW)/lib -larmpl_lp64 -larmpl_lp64_mp
INCS += -I$(FFTW)/include
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS += -DVASP_HDF5
HDF5_ROOT ?= /lustre/software/hdf5-parallel/openmpi/arm23.10/1.14.3
#/path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib -Wl,-rpath,$(HDF5_ROOT)/lib -lhdf5_fortran -lhdf5
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran -lhdf5
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 = armclang++ -fopenmp -DFFTLIB_THREADSAFE
INCS_FFTLIB = -I./include -I$(FFTW)/include
LIBS += fftlib
LLIBS += -ldl
Many thanks!
Dave