Many tests of vasp.6.4.2 compiled on AMD epyc 9554 failed.

[hszhao.cn@gmail.com]

Hi here,

My machine and OS information are as follows:

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$ inxi -MCS
System:
  Host: MZ73-LM1-000 Kernel: 6.5.0-18-generic x86_64 bits: 64
    Desktop: GNOME 42.9 Distro: Ubuntu 22.04.4 LTS (Jammy Jellyfish)
Machine:
  Type: Server System: Giga product: MZ73-LM1-000 v: 0100
    serial: <superuser required>
  Mobo: Giga model: MZ73-LM1-000 v: 01000100 serial: <superuser required>
    UEFI: GIGABYTE v: F12 date: 09/07/2023
CPU:
  Info: 2x 64-core model: AMD EPYC 9554 bits: 64 type: MT MCP SMP cache:
    L2: 2x 64 MiB (128 MiB)

I compiled vasp.6.4.2 using intel oneAPI 2023.2.0 with the following makefile.include which is adapted from makefile.include.intel:

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# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
              -DscaLAPACK \
              -DCACHE_SIZE=4000 \
              -Davoidalloc \
              -Dvasp6 \
              -Duse_bse_te \
              -Dtbdyn \
              -Dfock_dblbuf

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

FC          = mpiifort
FCL         = mpiifort

FREE        = -free -names lowercase

FFLAGS      = -assume byterecl -w

OFLAG       = -O2
OFLAG_IN    = $(OFLAG)
DEBUG       = -O0
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      = icc
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1
FREE_LIB    = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS    = icpc
LLIBS       = -lstdc++

##
## 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 ?= -xHOST
# For 4th generation EPYC:
#https://www.vasp.at/forum/viewtopic.php?p=25947#p25947
#https://www.amd.com/content/dam/amd/en/documents/developer/compiler-options-quick-ref-guide-amd-epyc-9xx4-series-processors.pdf
VASP_TARGET_CPU ?= -axCORE-AVX512
FFLAGS     += $(VASP_TARGET_CPU)

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL        += -qmkl=sequential
MKLROOT    ?= /path/to/your/mkl/installation
LLIBS      += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS        =-I$(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
#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

#Re: Clarification Request on Configuring DFT-D4 Support in VASP.
#https://www.vasp.at/forum/viewtopic.php?p=25763#p25763
#CPP_OPTIONS += -DDFTD4
#DFTD4_ROOT  ?= /path/to/your/dft4/installation
## version 3.6.0 built and installed with meson
##LLIBS       += $(shell pkg-config --with-path=$(DFTD4_ROOT)/lib64/pkgconfig --libs dftd4)
##INCS        += $(shell pkg-config --with-path=$(DFTD4_ROOT)/lib64/pkgconfig --cflags dftd4)
## version 3.6.0 and loaded dftd4 module, i.e. PKG_CONFIG_PATH environment variable set correctly
#LLIBS       += $(shell pkg-config --libs dftd4)
#INCS        += $(shell pkg-config --cflags dftd4)

The compilation succeeded, but the following tests failed while running make test:

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$ VASP_TESTSUITE_TESTS="bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_SiO2_LOPTICS bulk_SiO2_LOPTICS_RPR bulk_SiO2_LPEAD bulk_SiO2_LPEAD_RPR SiC8_GW0R Tl_x Tl_x_RPR Tl_y Tl_y_RPR Tl_z Tl_z_RPR" make test
[...]
==================================================================
SUMMARY:
==================================================================
The following tests failed, please check the output file manually:
bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_SiO2_LOPTICS bulk_SiO2_LOPTICS_RPR bulk_SiO2_LPEAD bulk_SiO2_LPEAD_RPR SiC8_GW0R Tl_x Tl_x_RPR Tl_y Tl_y_RPR Tl_z Tl_z_RPR

I've attached the related files mentioned above.

Regards,
Zhao

[hszhao.cn@gmail.com]

Got it. The reason is that I set ulimit -s unlimited in ~/.profile instead of ~/.bashrc. So, put it into ~/.bashrc fixes the problem. Here is a detailed explanation of the problem:

In the context of Linux environments, different behaviors are observed when configuring stack size settings in ~/.profile versus ~/.bashrc due to the distinct loading and execution patterns of these files:

Difference between ~/.profile and ~/.bashrc:

~/.profile is typically executed once at login, ideal for setting environment variables and session-specific configurations. However, it may not always affect non-login shells, especially in graphical interfaces where terminals are opened.
~/.bashrc is executed every time a new bash shell is opened. This includes non-login shells commonly initiated from graphical terminals, ensuring that settings within this file are applied consistently across all shell instances.

Implications for Stack Size (ulimit) Settings:

Setting ulimit -s unlimited in ~/.profile affects only login sessions. This setting might not propagate to terminal windows initiated via graphical interfaces, leading to inconsistent application of the stack size limit.
Conversely, placing ulimit -s unlimited in ~/.bashrc ensures it applies to every shell instance, including those started as non-login shells, thereby guaranteeing that processes have the intended stack size across all sessions.

ulimit settings, are designed to configure resource limits for the shell and its child processes on a per-instance basis, necessitating their definition in a file that is sourced with every new shell instance like ~/.bashrc.

Regards,
Zhao

[michael_wolloch]

Great that you solved the issue and updated the thread Zhao!