Segmentation fault |
- Date: 2021/04/30 07:58
- Name: mani
- Dear Developers,
I have trouble with non-collinear calculation in a structure with 96 atoms.
The system I use has 24 cores and 64GB of RAM-memory, and I use the number of cores as low as 6 cores to solve the memory problem, but the program still killed.
My input file contains this information:
.....................................
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Gd Gd8.0-s3p3d3f2 Gd_PBE19
Ni Ni6.0H-s4p4d3f2 Ni_PBE19H
Bi Bi8.0-s4p4d3f2 Bi_PBE19
Definition.of.Atomic.Species>
.
.
.
#
# SCF or Electronic System1
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization nc # On|Off|NC
scf.SpinOrbit.Coupling off # On|Off, default=off
scf.Constraint.NC.Spin on # On|Off, default=off
scf.Constraint.NC.Spin.v 0.5 # default=0.0 (eV)
scf.ElectronicTemperature 500.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 2000 # default=40
scf.EigenvalueSolver Band # Recursion|Cluster|Band
scf.Kgrid 2 2 2 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.0050 # default=0.30
scf.Min.Mixing.Weight 0.0010 # default=0.001
scf.Max.Mixing.Weight 0.1000 # default=0.40
scf.Mixing.History 50 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.Mixing.Control.Temp off # default=off
#scf.Kerker.factor 6.0
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
......................................................
------makefile----
MKLROOT = /opt/intel2020/mkl
CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel2020/mkl/include/fftw
FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp
LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lifcore -lfabric
----------------
following error appears::::
Num. of grids overlapping between atoms 93 (G) and 105 (L) = 360
Num. of grids overlapping between atoms 93 (G) and 106 (L) = 360
Num. of grids overlapping between atoms 93 (G) and 107 (L) = 360
Num. of grids overlapping between atoms 93 (G) and 108 (L) = 360
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 23061 RUNNING AT amdm-X299-UD4
= KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 23062 RUNNING AT amdm-X299-UD4
= KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 23063 RUNNING AT amdm-X299-UD4
= KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 23064 RUNNING AT amdm-X299-UD4
= KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 4 PID 23065 RUNNING AT amdm-X299-UD4
= KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
I even set the scf.energycutoff to 20 for testing, but there is no change in run and I do not think the problem is just memory.
What should I do to solve this problem?
Regards,
mani
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