Error in vasp_gpu

[ravi]

Dear all,
have installed the GPU version of VASP in NVIDIA dgx1 supercomputer. It is running on Ubuntu and intel fortran. The calculations are running fine. But after running an error is coming ''forrtl: severe (173): A pointer passed to DEALLOCATE points to an object that cannot be deallocated''. The make file is as follows:
# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
-DMPI_BLOCK=8000 -Duse_collective \
-Duse_bse_te -Duse_shmem -Dkind8

CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC = mpiifort
FCL = mpiifort -mkl=sequential -lstdc++

FREE = -free -names lowercase

FFLAGS = -assume byterecl -w
OFLAG = -O2 -fma -xCORE-AVX2
OFLAG_IN = $(OFLAG)
DEBUG = -O0

MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS = -lmkl_blacs_intelmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
# $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a

INCS =-I$(MKLROOT)/include/fftw

LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)


#OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O1 += 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 = mpicc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin

#================================================
# GPU Stuff

CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28

OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o
# $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a

CUDA_ROOT := /usr/local/cuda/
NVCC := $(CUDA_ROOT)/bin/nvcc -g
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas

GENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" -gencode=arch=compute_35,code=\"sm_35,compute_35\"

MPI_INC =/opt/intel/impi/2018.3.222/include64/

Best regards

[admin]

Please recompile vasp without "pinned memory support" by replacing following line in your makefile.include

Code: Select all

CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28

with

Code: Select all

CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DCUFFT_MIN=28

[ravi]

Thank you. That solved my problem.