Building VASP 6.4.1 OpenACC

[john_low1]

To whom it may concern,

I cannot build VASP 6.4.1 OpenACC with the NVidia HPCToolkit 22.3 or 22.5 on our NVidia cluster. See https://www.lcrc.anl.gov/systems/resources/swing/#arch for a description of our cluster.

I have built VASP 6.4.0 OpenACC with the NVidia HPCToolkit 22.3 on this cluster.

My builds stop while compiling metagga.f90 with the following message.

____________start of error message_______________
nvvmCompileProgram error 9: NVVM_ERROR_COMPILATION.
Error: /tmp/pgacclOWvlHHriJKeX.gpu (26826, 25): parse '@__pgi_atomicAddd_llvm' defined with type 'double (i8 addrspace(1)*, double)*'
NVFORTRAN-F-0155-Compiler failed to translate accelerator region (see -Minfo messages): Device compiler exited with error status code (metagga.f90: 1)
NVFORTRAN/x86-64 Linux 22.3-0: compilation aborted
_____________end of error message_______________

I have attached a zip file that contains my makefile.include, the standard output from the "make DEPS=1 -j32 all" command, and the output from the lscpu command.

Is there a workaround to this issue?

John Low

[merzuk.kaltak]

Dear John,

This seems to be related to a compiler problem.
For vasp-6.4.1, we recommend to use at least nvhpc-22.11.

However, I found following workaround that allowed me to compile vasp 6.4.1 with nvhpc-22.3 successfully:

Code: Select all

FREE = -Mfree -Mx,231,0x1 

For completeness, here is the complete makefile-include:

Code: Select all

# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxNV\" \
              -DMPI -DMPI_INPLACE -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=cc60,cc70,cc80,cuda11.0 -mp
FCL         = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.0 -mp -c++libs

FREE        = -Mfree -Mx,231,0x1

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 minimax_dependence.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 ...
##
# When compiling on the target machine itself , change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -tp host
FFLAGS     += $(VASP_TARGET_CPU)

# 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)

## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
#OFLAG_IN   = -fast -Mwarperf
#SOURCE_IN  := nonlr.o

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

# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
MKLROOT    ?= /path/to/your/mkl/installation
LLIBS_MKL   = -Mmkl -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
INCS       += -I$(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 ?= /path/to/your/scalapack/installation
LLIBS_MKL   = -L$(SCALAPACK_ROOT)/lib -lscalapack -Mmkl

LLIBS      += $(LLIBS_MKL)

# 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 (hardly any benefit for the OpenACC GPU port, especially in combination with MKL's FFTs)
#CPP_OPTIONS+= -Dsysv
#FCL        += fftlib.o
#CXX_FFTLIB  = nvc++ -mp --no_warnings -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS       += fftlib
#LLIBS      += -ldl