[FIXED 6.13] nlo calculations fails when using > 1proc
Posted: Mon Feb 13, 2012 11:33 am
Hello. I'm trying to calculate raman spectra in GaN/AlN superlattice but my calculations always fails when I perfom calculation of Raman tensor using more than one processor. My input file is as follows:
Everything goes clean till 5th task 3DTE calculation.
The error is as follows:
ioarr: data read from disk file ganaln_nloo_DS4_DEN52
mv_3dte : finite difference expression of the k-point derivative
is performed using the PEAD formulation of the third-order energy
(see Nunes and Gonze PRB 63, 155107 (2001) Eq. 102)
rank 0 in job 9 v371_46979 caused collective abort of all ranks
exit status of rank 0: return code 1
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(186): MPI_Recv(buf=0xaadc1a0, count=3319680, MPI_DOUBLE_PRECISION, src=1, tag=26, MPI_COMM_WORLD, status=0x2768630) fa
iled
do_cts(509)..: Message truncated; 26589888 bytes received but buffer size is 26557440
Is it a bug?
Is it possible to split input file into two ones to calculate tasks 1-4 and 5 separately?
Code: Select all
acell 5.9403442780E+00 5.9403442780E+00 3.8115227793E+01
angdeg 90.000 90.000 120.000
# spgroup 156
rprim sqrt(0.75) 0.5 0.0 #hexagonal primitive vectors must be
-sqrt(0.75) 0.5 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
ntypat 3 # Two types of atoms
znucl 31 7 13 # Ga and N atomic numbers of the
natom 16 # There are 16 atoms in a cell
typat 1 2 1 2 1 2 1 2 3 2 3 2 3 2 3 2 # Type 1 is Ga, type 2 is N 3 is Al
xred 3.3333333330E-01 6.6666666670E-01 0.0000000000E+00
3.3333333330E-01 6.6666666670E-01 9.5005079702E-02
6.6666666663E-01 3.3333333337E-01 1.2500000000E-01
6.6666666663E-01 3.3333333337E-01 2.2006995754E-01
3.3333333330E-01 6.6666666670E-01 2.5000000000E-01
3.3333333330E-01 6.6666666670E-01 3.4509756564E-01
6.6666666663E-01 3.3333333337E-01 3.7500000000E-01
6.6666666663E-01 3.3333333337E-01 4.7280325129E-01
3.3333333330E-01 6.6666666670E-01 5.0000000000E-01
3.3333333330E-01 6.6666666670E-01 5.9506147890E-01
6.6666666663E-01 3.3333333337E-01 6.2500000000E-01
6.6666666663E-01 3.3333333337E-01 7.2003534357E-01
3.3333333330E-01 6.6666666670E-01 7.5000000000E-01
3.3333333330E-01 6.6666666670E-01 8.4502086796E-01
6.6666666663E-01 3.3333333337E-01 8.7500000000E-01
6.6666666663E-01 3.3333333337E-01 9.6721208507E-01
## Definition of XC functional and planewave basis set
ixc 7 # Teter XC functional
ecut 30 # Kinetic energy cut-off (in Ha)
ecutsm 0.5
dilatmx 1.05
# Definition of the k-point grid
kptopt 1
ngkpt 5 5 4
nshiftk 1
shiftk 0.0 0.0 0.5
# Parameters of the SCF cycles
iscf 7 # Pulay mixing (default for norm-conserving PSP)
nstep 100 # Modify default
# --------------------------
# Structural optimization (atomic positions in cell)
# ionmov 2
ntime 100
tolvrs 1.0d-15
tolmxf 1.0d-6
diemac 9.0
#
# Optimization of cell parameters
# change acell only
# optcell 2
# opcell 2 - to change acell and xred
# --------------------------
################################################################################
# LINEAR AND NON-LINEAR RESPONSE CALCULATION
################################################################################
ndtset 5 jdtset 1 2 3 4 5
# 1: SCF calculation: GS WF in the BZ
#-------------------------------------
prtden1 1 # Print electronic density
kptopt1 1
toldfe1 1.0d-12
# 2: non SCF calculation: GS WF in the whole BZ
#----------------------------------------------
getden2 1 # Get density from set 1
kptopt2 2
iscf2 -2
getwfk2 1 # Get WF from set 1
tolwfr2 1.0d-22 # Use WF criterion since iscf < 0
nband2 52 # Explicit number of valence bands
# 3: ddk on the MP grid of k-points
#----------------------------------
getwfk3 2
kptopt3 2
rfdir3 1 1 1
rfelfd3 2 # Derivative of GS WF with respect to k
tolwfr3 1.0d-22
nband3 52
# 4: ddE on the MP grid of k-points
#-----------------------------------
getwfk4 2
getddk4 3 # Get derivatives from set 3
kptopt4 2
prtden4 1
rfdir4 1 1 1
rfphon4 1
rfatpol4 1 16
rfelfd4 3 # Generate of the 1st-order response using ddk of 3
tolvrs4 1.0d-12
nband4 52
prepanl4 1
# 5: 3DTE calculation
#--------------------
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 16
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1
nband5 52
nbdbuf 0
Everything goes clean till 5th task 3DTE calculation.
The error is as follows:
ioarr: data read from disk file ganaln_nloo_DS4_DEN52
mv_3dte : finite difference expression of the k-point derivative
is performed using the PEAD formulation of the third-order energy
(see Nunes and Gonze PRB 63, 155107 (2001) Eq. 102)
rank 0 in job 9 v371_46979 caused collective abort of all ranks
exit status of rank 0: return code 1
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(186): MPI_Recv(buf=0xaadc1a0, count=3319680, MPI_DOUBLE_PRECISION, src=1, tag=26, MPI_COMM_WORLD, status=0x2768630) fa
iled
do_cts(509)..: Message truncated; 26589888 bytes received but buffer size is 26557440
Is it a bug?
Is it possible to split input file into two ones to calculate tasks 1-4 and 5 separately?