[FIXED 6.13] tutorial nlo calculations fails.
Posted: Sun Mar 18, 2012 8:08 pm
Following "lesson on static non-linear properties" http://www.abinit.org/documentation/helpfiles/for-v6.8/tutorial/lesson_nlo.html In section Part-0. Ground-state properties of AlAs and general parameters there is a bug while running tnlo_2 calculations.
Abinit version 6.8.2, running command:
always fails with
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(186).....................: MPI_Recv(buf=0x5bf9cf0, count=1824, MPI_DOUBLE_PRECISION, src=0, tag=144, MPI_COMM_WORLD, status=0x26ed590) failed
MPIDI_CH3U_Receive_data_found(129): Message from rank 0 and tag 144 truncated; 14784 bytes received but buffer size is 14592
rank 1 in job 3 fourier_53886 caused collective abort of all ranks
exit status of rank 1: killed by signal 9
tnlo_2.files is:
tnlo_2.in is:
Abinit version 6.8.2, running command:
Code: Select all
mpirun -np 2 abinit < tnlo_2.filesalways fails with
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(186).....................: MPI_Recv(buf=0x5bf9cf0, count=1824, MPI_DOUBLE_PRECISION, src=0, tag=144, MPI_COMM_WORLD, status=0x26ed590) failed
MPIDI_CH3U_Receive_data_found(129): Message from rank 0 and tag 144 truncated; 14784 bytes received but buffer size is 14592
rank 1 in job 3 fourier_53886 caused collective abort of all ranks
exit status of rank 1: killed by signal 9
tnlo_2.files is:
Code: Select all
tnlo_2.in
tnlo_2.out
tnlo_2i
tnlo_2o
tnlo_2
13al.pspnc
33as.pspnc
tnlo_2.in is:
Code: Select all
# Linear and nonlinear response calculation for AlAs
# Perturbations: electric fields & atomic displacements
# (M. Veithen, 21.4.2005)
#Definition of lattice parameters
#********************************
acell 3*10.53
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
#Definition of atomic positions and types
#*************************************
natom 2
ntypat 2
znucl 13 33
typat 1 2
xred 0 0 0
0.25 0.25 0.25
ixc 3
#Parameters of the SCF cycles
#****************************
iscf 5
nstep 100
#Plane wave basis and k-point grid
#*********************************
ecut 2.8
ecutsm 0.5
dilatmx 1.05
ngkpt 6 6 6
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ndtset 5 jdtset 1 2 3 4 5
#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
prtden1 1
kptopt1 1
toldfe1 1.0d-12
#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
getden2 1
kptopt2 2
iscf2 -2
getwfk2 1
tolwfr2 1.0d-22
nband2 4
#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-22
nband3 4
kptopt3 2
#DATASET4 : ddE on the MP grid of k-points
#*****************************************
prtden4 1
getwfk4 2
getddk4 3
rfdir4 1 1 1
rfphon4 1
rfatpol4 1 2
tolvrs4 1.0d-12
rfelfd4 3
nband4 4
kptopt4 2
prepanl4 1
#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
nband5 4
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 2
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1
nbdbuf 0