My goal is to compiled VASP/5.4.4 on a large cluster where OpenMPI is implemented, with an internal compiler and using Intel MKL. I perform this successfully, however I run into some issues during execution that I have isolated to something in my compilation, so I post this question here.
When I run simulations on a small system, like a water molecule, VASP works perfectly and I receive no errors. However, when I run simulations on a large system containing 60 atoms (as opposed to 3), VASP loads but stops before/during the first SCF step, with the following errors:
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LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
srun: error: blg7213: task 115: Segmentation fault (core dumped)
srun: error: blg7142: tasks 58,62,67: Segmentation fault (core dumped)
srun: error: blg7213: task 85: Segmentation fault (core dumped)
srun: error: blg7142: tasks 59,71-72: Segmentation fault (core dumped)
srun: error: blg9253: tasks 120,122,130,132,135,142,146,148,155-156,158: Segmentation fault (core dumped)
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
srun: error: blg9253: tasks 121,123-124,131,136,139-140,144,151,153-154,157: Segmentation fault (core dumped)
srun: error: blg7213: tasks 80-84,86-114,116-119: Segmentation fault (core dumped)
srun: error: blg7142: tasks 40-57,60-61,63-66,68-70,73-79: Segmentation fault (core dumped)
srun: error: blg7120: tasks 0-39: Segmentation fault (core dumped)
srun: error: blg9253: tasks 125-129,133-134,137-138,141,143,145,147,149-150,152,159: Segmentation fault (core dumped)I did some research on the forums and found that increasing my stack size could help, but I confirmed with the support of the cluster providers that my stack size is unlimited.
I receive this error whether I use 1, 100, or any number of cores in between. I also tested various values of the parallelization tags in INCAR to no avail. With respect to slurm, the scheduler, I request to be allocated a large amount of memory to be sure that the stack size never touches the maximum, and I still have these issues.
At the end of this post is the makefile.include, without the GPU section which I do not need.
I welcome suggestions or comments that might help me for this issue.
Thanks,
Sam
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# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
-DMPI -DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpifort
FCL = mpifort -mkl=sequential -lstdc++
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS = -lmkl_blacs_intelmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
INCS =-I$(MKLROOT)/include/fftw
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
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 getshmem.o
# For the parser library
CXX_PARS = icpc
LIBS += parser
LLIBS += -Lparser -lparser -lstdc++
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin