BAD DM NORMALIZATION
I'm trying to run Si2744 system under parallel version. Siesta could complete the job with np=200,320,400,640 but error occurred when I set np as 80,100,160,480 and many other numbers.
Here is my complier options
# arch.make file for gfortran compiler.
# To use this arch.make file you should rename it to
# arch.make
# or make a sym-link.
# For an explanation of the flags see DOCUMENTED-
.SUFFIXES:
.SUFFIXES: .f .F .o .c .a .f90 .F90
SIESTA_ARCH = unknown
FPP = $(FC) -E -P
FC_SERIAL = ifort
CC = mpicc
FC = mpifort
# or mpif90
MPI_INTERFACE = libmpi_f90.a
MPI_INCLUDE = .
FFLAGS = -O2 -fPIC -fp-model source
AR = ar
RANLIB = ranlib
SYS = nag
SP_KIND = 4
DP_KIND = 8
KINDS = $(SP_KIND) $(DP_KIND)
LDFLAGS =
COMP_LIBS = libsiestaLAPACK.a libsiestaBLAS.a
FPPFLAGS = $(DEFS_
FPPFLAGS += -DMPI
#MKL
LIBS += -L/opt/
# Dependency rules ---------
FFLAGS_DEBUG = -g -O1 -fp-model source # your appropriate flags here...
# The atom.f code is very vulnerable. Particularly the Intel compiler
# will make an erroneous compilation of atom.f with high optimization
# levels.
atom.o: atom.F
$(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
state_analysis.o: state_analysis.F
$(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
.c.o:
$(CC) -c $(CFLAGS) $(INCFLAGS) $(CPPFLAGS) $<
.F.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
.F90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_
.f.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $<
.f90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
And input file
1 SystemName Bulk Silicon
2 SystemLabel si
3 NumberOfSpecies 1
4 %block ChemicalSpecies
5 1 14 Si
6 %endblock ChemicalSpecies
7
8 %include scoord.fdf
9
10 xc.functional GGA # Default value
11 xc.authors PBE # Default value
12 PAO.BasisSize DZP
13 ElectronicTempe
14
15 MeshCutoff 50. Ry # Equivalent planewave cutoff for the grid
16 MaxSCFIterations 50 # Maximum number of SCF iterations per step
17 DM.MixingWeight 0.2 # New DM amount for next SCF cycle
18 DM.Tolerance 1.d-4 # Tolerance in maximum difference
19 # between input and output DM
20 DM.NumberPulay 6 # Number of SCF steps between pulay mixing
21
22 # Eigenvalue problem: order-N or diagonalization
23
24 SolutionMethod diagon # OrderN or Diagon
25
26
27 MD.TypeOfRun cg # Type of dynamics:
28 MD.NumCGsteps 0
29 #MD.VariableCell .true.
30 MD.MaxForceTol 0.04 eV/Ang
31 WriteMDXmol .true.
32 WriteForces .true.
33 WriteCoorStep
34
35 #BandLinesScale pi/a
36 #%block BandLines
37 #1 1.5 1.5 0.0 K
38 #38 0.0 0.0 0.0 \Gamma
39 #36 0.0 2.0 0.0 X
40 #18 1.0 2.0 0.0 W
41 #26 1.0 1.0 1.0 L
42 #31 0.0 0.0 0.0 \Gamma
43 #%endblock BandLines
44
45 # Molecular dynamics and relaxations
and details of error
1 Bad DM normalization: Qtot, Tr[D*S] = 10976.00000000 11098.94423425
2 Stopping Program from Node: 0
3 Bad DM normalization: Qtot, Tr[D*S] = 10976.00000000 11098.94423425
4 Stopping Program from Node: 24
but sometimes
-------
2 Primary job terminated normally, but 1 process returned
3 a non-zero exit code. Per user-direction, the job has been aborted.
4 -------
5 forrtl: error (78): process killed (SIGTERM)
6 Image PC Routine Line Source
7 siesta 0000000000D1E9C4 for__signal_handl Unknown Unknown
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