Execution Issue of VASP 6.4.1 with Openacc and GPU
Posted: Mon Aug 07, 2023 5:18 am
Dear VASP folks,
I have been recently trying to compile VASP 6.4.1 with Openacc on our local GPU machine (NVIDIA RTX A5000, 8 GPUS).
The compilation is successful with the following "makefile.include" file, with NVIDIA HPC 23.7 and FFTW3 installed in the indicated directory.
The "LD_LIBRARY_PATH" is exported as follows:
And the "ldd vasp_std" reads as follows:
After installation, I export the following the parameters
and then launch "make test".
Immediately from the output I received the following repeated bugs (errors) in each tested folder:
As a beginner in VASP, I have no clue about how to figure this bug out. Hope someone can help me out here. Thanks a lot.
Gwen
I have been recently trying to compile VASP 6.4.1 with Openacc on our local GPU machine (NVIDIA RTX A5000, 8 GPUS).
The compilation is successful with the following "makefile.include" file, with NVIDIA HPC 23.7 and FFTW3 installed in the indicated directory.
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,cuda12.2 -mp
FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda12.2 -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_PATH ?= /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk
NVVERSION = 23.7
NVROOT = $(NVHPC_PATH)/Linux_x86_64/$(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$(QD)/include/qd
# BLAS (mandatory)
BLAS = -L$(NVROOT)/compilers/lib -lblas
# LAPACK (mandatory)
LAPACK = -L$(NVROOT)/compilers/lib -llapack
# scaLAPACK (mandatory)
SCALAPACK = -L$(NVROOT)/comm_libs/mpi/lib -Mscalapack
LLIBS += $(SCALAPACK) $(LAPACK) $(BLAS)
# FFTW (mandatory)
FFTW_ROOT ?= /home/gwen/libraries/fftw-3.3.10/fftw
LLIBS += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
INCS += -I$(FFTW_ROOT)/include
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/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/cuda/12.2/lib64:/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/cuda/12.2/nvvm/lib64:/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/cuda/12.2/extras/Debugger/lib64:/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/cuda/12.2/extras/CUPTI/lib64:/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/math_libs/12.2/lib64:/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib:/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/math_libs/lib64:/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/12.2/nccl/lib:/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/mpi/lib:/home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/extras/qd/lib:/home/gwen/libraries/hdf5-1.14.1-2/hdf5_install/lib:/home/gwen/libraries/libfabric-main/fabric_install/lib
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linux-vdso.so.1 (0x00007ffec7542000)
libqdmod.so.0 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/extras/qd/lib/libqdmod.so.0 (0x00007fb326400000)
libqd.so.0 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/extras/qd/lib/libqd.so.0 (0x00007fb326000000)
liblapack_lp64.so.0 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/liblapack_lp64.so.0 (0x00007fb325589000)
libblas_lp64.so.0 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libblas_lp64.so.0 (0x00007fb323738000)
libmpi_usempif08.so.40 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/mpi/lib/libmpi_usempif08.so.40 (0x00007fb323400000)
libmpi_usempi_ignore_tkr.so.40 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/mpi/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007fb323000000)
libmpi_mpifh.so.40 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/mpi/lib/libmpi_mpifh.so.40 (0x00007fb322c00000)
libmpi.so.40 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/mpi/lib/libmpi.so.40 (0x00007fb322600000)
libscalapack_lp64.so.2 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/mpi/lib/libscalapack_lp64.so.2 (0x00007fb321f82000)
libnvhpcwrapcufft.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libnvhpcwrapcufft.so (0x00007fb321c00000)
libcufft.so.11 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/math_libs/12.2/lib64/libcufft.so.11 (0x00007fb316e00000)
libcusolver.so.11 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/math_libs/12.2/lib64/libcusolver.so.11 (0x00007fb30fc00000)
libcudaforwrapnccl.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libcudaforwrapnccl.so (0x00007fb30f800000)
libnccl.so.2 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/12.2/nccl/lib/libnccl.so.2 (0x00007fb2fe800000)
libcublas.so.12 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/math_libs/12.2/lib64/libcublas.so.12 (0x00007fb2f7e00000)
libcublasLt.so.12 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/math_libs/12.2/lib64/libcublasLt.so.12 (0x00007fb2d5e00000)
libcudaforwrapblas.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libcudaforwrapblas.so (0x00007fb2d5a00000)
libcudaforwrapblas117.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libcudaforwrapblas117.so (0x00007fb2d5600000)
libcudart.so.12 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/cuda/12.2/lib64/libcudart.so.12 (0x00007fb2d5200000)
libcudafor_120.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libcudafor_120.so (0x00007fb2cf200000)
libcudafor.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libcudafor.so (0x00007fb2cee00000)
libacchost.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libacchost.so (0x00007fb2cea00000)
libaccdevaux.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libaccdevaux.so (0x00007fb2ce600000)
libacccuda.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libacccuda.so (0x00007fb2ce200000)
libcudadevice.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libcudadevice.so (0x00007fb2cde00000)
libcudafor2.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libcudafor2.so (0x00007fb2cda00000)
libnvf.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libnvf.so (0x00007fb2cd200000)
libnvhpcatm.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libnvhpcatm.so (0x00007fb2cce00000)
libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fb2ccbd4000)
libnvomp.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libnvomp.so (0x00007fb2cba00000)
libnvcpumath.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libnvcpumath.so (0x00007fb2cb400000)
libnvc.so => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/compilers/lib/libnvc.so (0x00007fb2cb000000)
libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fb2cadd8000)
libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fb32663f000)
libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fb326319000)
libatomic.so.1 => /lib/x86_64-linux-gnu/libatomic.so.1 (0x00007fb326635000)
libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fb326630000)
libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fb326629000)
libopen-rte.so.40 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/mpi/lib/libopen-rte.so.40 (0x00007fb2caa00000)
libopen-pal.so.40 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/mpi/lib/libopen-pal.so.40 (0x00007fb2ca400000)
librdmacm.so.1 => /lib/x86_64-linux-gnu/librdmacm.so.1 (0x00007fb3262fa000)
libibverbs.so.1 => /lib/x86_64-linux-gnu/libibverbs.so.1 (0x00007fb3262d7000)
libnuma.so.1 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/comm_libs/mpi/lib/libnuma.so.1 (0x00007fb2ca000000)
libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007fb326622000)
libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fb3262bb000)
librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fb3262b6000)
/lib64/ld-linux-x86-64.so.2 (0x00007fb326683000)
libnvJitLink.so.12 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/cuda/12.2/lib64/libnvJitLink.so.12 (0x00007fb2c6c00000)
libcusparse.so.12 => /home/gwen/libraries/nvhpc_2023_237_Linux_x86_64_cuda_12.2/hpc_sdk/Linux_x86_64/23.7/math_libs/12.2/lib64/libcusparse.so.12 (0x00007fb2b6e00000)
libnl-3.so.200 => /lib/x86_64-linux-gnu/libnl-3.so.200 (0x00007fb326291000)
libnl-route-3.so.200 => /lib/x86_64-linux-gnu/libnl-route-3.so.200 (0x00007fb3236b5000)
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export CUDA_VISIBLE_DEVICES=0,1,2,3
export OMP_NUM_THREADS=1
export OMP_PLACES=cores
export OMP_PROC_BIND=close
export OMP_STACKSIZE=512m
Immediately from the output I received the following repeated bugs (errors) in each tested folder:
Code: Select all
[[7276,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: lambda-scalar
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
running 4 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 2 cores, 2 groups
distr: one band on 1 cores, 2 groups
OpenACC runtime initialized ... 4 GPUs detected
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mpi.F at line: 898 |
| |
| M_init_nccl: Error in ncclCommInitRank |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mpi.F at line: 898 |
| |
| M_init_nccl: Error in ncclCommInitRank |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
[lambda-scalar:1552414] 3 more processes have sent help message help-mpi-btl-base.txt / btl:no-nics
[lambda-scalar:1552414] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Gwen