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yaoming_019
Journeyman III

Aocc4.0 and openmpi4.1.4 running on the amd-zen2-rocky8.6 platform report an error

Hello everyone,

I compile vasp-5.4.4 with aocc4.0 and openmpi4.1.4 on amd-zen2-rocky8.6 platform,and as suggested my config file is:

        CPP        = flang -E -P -C -w -Mfree $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

        FC         = mpif90 -fopenmp

        FCL        = mpif90 -fopenmp

        FREE       = -ffree-form -ffree-line-length-none

        FFLAGS     = -w -march=znver3 -fno-fortran-main $(CPP_OPTIONS) -Mbackslash -ffunc-args-alias

But when I run the single-process calculation example, the following error occurs:

[gb1703:452077:0:452077] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
==== backtrace (tid: 452077) ====
0 0x0000000000012ce0 __funlockfile() :0
1 0x000000000126c540 dlansy_() ???:0
2 0x0000000001270100 dsyev_() ???:0
3 0x00000000007db995 diag_and_sort() /public1/home/yaoming/vasp-src/vasp.5.4.4/build/std/paw.f90:257
4 0x00000000007db995 set_opt_proj() /public1/home/yaoming/vasp-src/vasp.5.4.4/build/std/paw.f90:225
5 0x00000000007db995 set_paw_aug() /public1/home/yaoming/vasp-src/vasp.5.4.4/build/std/paw.f90:112
6 0x0000000000f9586f MAIN_() /public1/home/yaoming/vasp-src/vasp.5.4.4/build/std/main.f90:669
7 0x0000000002191403 main() /home/amd/JENKINS/workspace/AOCC_4_0_0_INTERIM/flang/runtime/flangmain/flangmain.c:59
8 0x000000000003aca3 __libc_start_main() ???:0
9 0x000000000058e64e _start() ???:0
=================================
[gb1703:452077] *** Process received signal ***
[gb1703:452077] Signal: Segmentation fault (11)
[gb1703:452077] Signal code: (-6)
[gb1703:452077] Failing at address: 0xa3b0006e5ed
[gb1703:452077] [ 0] /usr/lib64/libpthread.so.0(+0x12ce0)[0x147ca9328ce0]
[gb1703:452077] [ 1] ../vasp-src/vasp.5.4.4/bin/vasp_std[0x126c540]
[gb1703:452077] [ 2] ../vasp-src/vasp.5.4.4/bin/vasp_std[0x1270100]
[gb1703:452077] [ 3] ../vasp-src/vasp.5.4.4/bin/vasp_std[0x7db995]
[gb1703:452077] [ 4] ../vasp-src/vasp.5.4.4/bin/vasp_std[0xf9586f]
[gb1703:452077] [ 5] ../vasp-src/vasp.5.4.4/bin/vasp_std[0x2191403]
[gb1703:452077] [ 6] /usr/lib64/libc.so.6(__libc_start_main+0xf3)[0x147ca8d73ca3]
[gb1703:452077] [ 7] ../vasp-src/vasp.5.4.4/bin/vasp_std[0x58e64e]
[gb1703:452077] *** End of error message ***

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4 Replies

I am working reproducing this issue, will get back to you.

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somanath
Staff

Hi,

Can you share some more details about the error? like which input files you are using, the complete "makefile.include" file and run script.

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sorry for replying to you so late。The content of makefile.include is as follows:

# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem \
-DNGZhalf

CPP = flang -E -P -C -w -Mfree $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
#CPP = flang -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

FC = mpif90 -fopenmp
FCL = mpif90 -fopenmp

FREE = -ffree-form -ffree-line-length-none

#FFLAGS = -w -fno-fortran-main $(CPP_OPTIONS) -Mbackslash -ffunc-args-alias
FFLAGS = -w $(CPP_OPTIONS) -Mbackslash -ffunc-args-alias
OFLAG = -Ofast -march=znver2 -ffp-contract=fast -fopenmp
OFLAG_IN = $(OFLAG)
DEBUG = -O0

#LIBDIR = /public1/home/yaoming/amd/aocl/3.0-6/lib
LIBDIR = /public1/home/yaoming/amd/aocl/4.0/lib
BLAS = -fopenmp $(LIBDIR)/libblis-mt.a
LAPACK = $(LIBDIR)/libalm.a $(LIBDIR)/libflame.a -lm
BLACS =
SCALAPACK = $(LIBDIR)/libscalapack.a $(BLACS)

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

FFTW ?= /public1/home/yaoming/amd/aocl/4.0
LLIBS += $(FFTW)/lib/libfftw3.a
INCS = -I$(FFTW)/include

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.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 = clang
CFLAGS_LIB = -O2
FFLAGS_LIB = -O2
FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# For the parser library
CXX_PARS = clang++

LIBS += parser
LLIBS += -Lparser -lparser -lstdc++

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

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

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

OBJECTS_GPU= fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o

CC = gcc
CXX = g++
CFLAGS = -fPIC -DADD_ -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS

CUDA_ROOT ?= /usr/local/cuda
NVCC := $(CUDA_ROOT)/bin/nvcc
CUDA_LIB := -L$(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\" \
-gencode=arch=compute_60,code=\"sm_60,compute_60\"

MPI_INC = #/public1/home/deploy/yaom/openmpi-4.1.1/build/include

The content of INCAR is as follows:

PREC = High
ENCUT = 650
EDIFF = 0.001000
IBRION = 2
ISIF = 3
NSW = 10
IALGO=48
ISMEAR = 0; SIGMA = 0.020
POTIM = 0.100000
SYMPREC = 0.000010
KSPACING = 0.500000
KGAMMA = .TRUE.
ISTART = 0
LCHARG = FALSE
LWAVE = FALSE
NPAR = 1
PSTRESS=0

LUSE_VDW = .TRUE.
AGGAC = 0.0000
GGA = OR

And the content of run script is as follows:

mpirun --mca btl_openib_allow_ib 1 --map-by l3 -n 64 -x OMP_NUM_THREADS=1 ./vasp_std-aocc4.0-aocl4.0

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Still i am not able to reproduce the issue. Tried with your makefile and input files also. The error msg you have shared might be for two reasons

1.  due to __funlockfile(). try to increase open file limit.

2.  and dlansy_() is part of libflame package. So please try with the latest libflame package in aocl-4.0. 

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