Problem: The k-point parallelisation is not efficient.
Posted: Sat Jul 16, 2011 8:40 pm
Hello Professor:
I am running ABINIT to find the best ecut and k-grid (on a crystal structure with 16 atoms) to run an new crystal structure optimization with app 100 atoms. I am using 2 nodes (16 processors total) to run the script. But, I encounter a problem: in the log file appears something like:
I don't know what the problem is and how to solve it. Can you help me please? I will appreciate it.
I attached the input file:
I am running ABINIT to find the best ecut and k-grid (on a crystal structure with 16 atoms) to run an new crystal structure optimization with app 100 atoms. I am using 2 nodes (16 processors total) to run the script. But, I encounter a problem: in the log file appears something like:
Code: Select all
distrb2: WARNING -
nkpt*nsppol ( 114) is not a multiple of nproc_kpt ( 16)
The k-point parallelisation is not efficient.
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 114, ground state wf handled in core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 114, ground state wf handled in core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 114, ground state wf handled in core.
Resetting mk1mem to nkpt_me to save memory space.
I don't know what the problem is and how to solve it. Can you help me please? I will appreciate it.
I attached the input file:
Code: Select all
# Ti5Pt3
ndtset 9
ecut: 4 ecut+ 2
#getwfk -1 # This is to speed up the calculation, by restarting
# from previous wavefunctions, transferred from the old
# to the new k-points.
#Definition of occupation numbers
occopt 4 #metallic occupation of levels. Cold smearing of N. Marzari
tsmear 0.05 #broadening of the occupation numbers
#Definition of the unit cell
acell 15.1178 15.1178 9.4486 # hexagonal
rprim 1.0 0.0 0.0 #hexagonal primitive vectors must be
-0.5 0.866025403784439 0.0 #specified with high accuracy to be
0.0 0.0 1.0 #sure that the symmetry is recognized
#and preserved in the optimization
#process
#Definition of the atom types
npsp 2 # 2 pseudopotentials
ntypat 2 # 2 type of atoms
znucl 22 78 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom.
nband 62
#Definition of the atoms
natom 16 # 16 atoms
typat 10*1 6*2
xred 0.33333333 0.66666667 0.00000000 #Ti1
0.66666667 0.33333333 0.50000000 #Ti2
0.66666667 0.33333333 0.00000000 #Ti3
0.33333333 0.66666667 0.50000000 #Ti4
0.23600000 0.00000000 0.25000000 #Ti5
-0.23600000 0.00000000 0.75000000 #Ti6
0.00000000 0.23600000 0.25000000 #Ti7
0.00000000 -0.23600000 0.75000000 #Ti8
0.23600000 0.23600000 0.75000000 #Ti9
-0.23600000 -0.23600000 0.25000000 #Ti10
0.59950000 0.00000000 0.25000000 #Pt1
-0.59950000 0.00000000 0.75000000 #Pt2
0.00000000 0.59950000 0.25000000 #Pt3
0.00000000 -0.59950000 0.75000000 #Pt4
0.59950000 0.59950000 0.75000000 #Pt5
-0.59950000 -0.59950000 0.25000000 #Pt6
#Definition of the k-point grid
ngkpt 10 10 10 # Definition of the different grids
nshiftk 1 # of the reciprocal space. For a hcp
shiftk 0.0 0.0 0.5
#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization
#Definition of the planewave basis set
#ecut 2 # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure
nstep 100 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
# This value is way too large for most realistic studies of materials