request for functional makefile.include for GPU and 6.3.0
Posted: Tue Mar 15, 2022 4:34 am
I am having trouble with undefined symbols trying to compile vasp 6.3.0 using the OpenACC GPU-port of VASP. I am under the assumption that someone must have already successfully compiled the GPU version. My system is CentOS 7.9 and have intel oneapi installed. I have an Ampere GPU and Cuda version 11.6 is installed. The Nvidia hpc_sdk version is 22.2 (the latest). Can someone send me a copy of a functional makefile.include (or offer suggestions as to what I am doing incorrectly). Thanks.
The makefile.include is attached below (attachments didn't work)
nvidia-smi
Tue Mar 15 13:27:14 2022
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 510.47.03 Driver Version: 510.47.03 CUDA Version: 11.6 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|===============================+======================+======================|
| 0 NVIDIA A30 Off | 00000000:CA:00.0 Off | 0 |
| N/A 31C P0 31W / 165W | 0MiB / 24576MiB | 3% Default |
| | | Disabled |
+-------------------------------+----------------------+----------------------+
+-----------------------------------------------------------------------------+
| Processes: |
| GPU GI CI PID Type Process name GPU Memory |
| ID ID Usage |
|=============================================================================|
| No running processes found |
+-----------------------------------------------------------------------------+
The makefile.include is attached below (attachments didn't work)
# 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=cc60,cc70,cc80,cuda11.6 -mp
FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.6 -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 = 22.2
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$(QD)/include/qd
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
MKLROOT ?= /path/to/your/mkl/installation
LLIBS += -Mmkl -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
INCS += -I$(MKLROOT)/include/fftw
# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
WANNIER90_ROOT = /opt/wannier
LLIBS += -L$(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_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib
#LLIBS += -ldl