VASP 6.2 compilation with OpenACC GPU port
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Re: VASP 6.2 compilation with OpenACC GPU port
Could you indicate from where you took the "makefile.include" you are using from?
It seems to me that something is wrong with it.
You wrote that you want an ACC+OPENMP compilation but the -D_OPENMP preprocessor option is not set.
Have a look a the makefile we have on our wiki:
wiki/index.php/Makefile.include_nv_acc%2Bomp%2Bmkl
It seems to me that something is wrong with it.
You wrote that you want an ACC+OPENMP compilation but the -D_OPENMP preprocessor option is not set.
Have a look a the makefile we have on our wiki:
wiki/index.php/Makefile.include_nv_acc%2Bomp%2Bmkl
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Re: VASP 6.2 compilation with OpenACC GPU port
This problem has been resolved.
Thanks,
Dave
Thanks,
Dave
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Re: VASP 6.2 compilation with OpenACC GPU port
I got it from the vasp wiki web site.
I still not able to compile vasp and here is the error.
I have enclosed the "makefile.include" let me know if something is wrong
I still not able to compile vasp and here is the error.
I have enclosed the "makefile.include" let me know if something is wrong
Code: Select all
pif90 -acc -gpu=cc60,cc70,cc75,cc80,cuda11.4 -mp -Mfree -Mbackslash -Mlarge_arrays -fast -I/opt/nvidia/hpc_sdk/Linux_x86_64/21.7/compilers/extras/qd/include/qd -I/usr/include -c tutor.f90
NVFORTRAN-F-0004-Unable to open MODULE file base.mod (string.F: 6)
NVFORTRAN/x86-64 Linux 21.7-0: compilation aborted
make[2]: *** [makefile:181: string.o] Error 2
make[2]: *** Waiting for unfinished jobs....
NVFORTRAN-F-0004-Unable to open MODULE file string.mod (tutor.F: 202)
NVFORTRAN/x86-64 Linux 21.7-0: compilation aborted
make[2]: *** [makefile:181: tutor.o] Error 2
make[2]: Leaving directory '/home/ctetsass/Programs/vasp/6.2.1/build/gpu'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:146: all] Error 1
make[1]: Leaving directory '/home/ctetsass/Programs/vasp/6.2.1/build/gpu'
make: *** [makefile:17: gpu] Error 2
Code: Select all
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxPGI\" \
-DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dqd_emulate \
-Dfock_dblbuf \
-D_OPENACC \
-DUSENCCL -DUSENCCLP2P
CPP = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)
FC = mpif90 -acc -gpu=cc60,cc70,cc75,cc80,cuda11.4 -mp
FCL = mpif90 -acc -gpu=cc60,cc70,cc75,cc80,cuda11.4 -c++libs -mp
FREE = -Mfree
FFLAGS = -Mbackslash -Mlarge_arrays
OFLAG = -fast
DEBUG = -Mfree -O0 -traceback
# Specify your NV HPC-SDK installation, try to set NVROOT automatically
#NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
# ...or set NVROOT manually
#NVHPC ?= /opt/nvidia/hpc_sdk
#NVVERSION = 21.7
NVROOT = /opt/nvidia/hpc_sdk/Linux_x86_64/21.7 #$(NVHPC)/Linux_x86_64/$(NVVERSION)
# Use NV HPC-SDK provided BLAS and LAPACK libraries
LIBDIR = /opt/nvidia/hpc_sdk/Linux_x86_64/21.7/math_libs/lib64/
BLAS = -L$(LIBDIR) -lblas
LAPACK = -L$(LIBDIR) -llapack
BLACS =
SCALAPACK = -L$(LIBDIR) -lscalapack #-Mscalapack
CUDA = -cudalib=cublas,cusolver,cufft,nccl -cuda
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(CUDA)
# Software emulation of quadruple precsion
QD = /opt/nvidia/hpc_sdk/Linux_x86_64/21.7/compilers/extras/qd
LLIBS += -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.7/compilers/extras/qd/lib -lqdmod -lqd # -L$(QD)/lib -lqdmod -lqd
INCS += -I/opt/nvidia/hpc_sdk/Linux_x86_64/21.7/compilers/extras/qd/include/qd #-I$(QD)/include/qd
# Use the FFTs from fftw
#FFTW ?= /opt/intel/oneapi/mkl/2021.3.0/include/fftw #/opt/gnu/fftw-3.3.6-pl2-GNU-5.4.0
#LLIBS += -L # -L$(FFTW)/lib -lfftw3
INCS += -I/usr/include #-I$(FFTW)/include
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
# 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
CFLAGS_LIB = -O
FFLAGS_LIB = -O1 -Mfixed
FREE_LIB = $(FREE)
OBJECTS_LIB= linpack_double.o getshmem.o
# For the parser library
CXX_PARS = nvc++ --no_warnings
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin
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Re: VASP 6.2 compilation with OpenACC GPU port
I am not able to find the 'makefile.include' in the post.
Are you sure you attached it?
What command did you use to run the make?
Are you sure you attached it?
What command did you use to run the make?
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Re: VASP 6.2 compilation with OpenACC GPU port
This matter has been resolved and the issue should be closed.
Than you for the help.
Dave
Than you for the help.
Dave