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Dear all,

I'm trying to calculate the Raman spectrum of SiO2 at several pressures. At one pressure everything went fine, but when I changed the cell parameters to target the different pressure, the nlo calculation stops with the following errors in the log file just as it starts the 5th dataset (input file is bellow):


ioarr: data read from disk file t11o_DS4_DEN22

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)

forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libpthread.so.0 00002B90AB5EE9DD Unknown Unknown Unknown
libiomp5.so 00002B90AB4B289E Unknown Unknown Unknown
forrtl: severe (28): CLOSE error, unit 7, file "Unknown"
Image PC Routine Line Source
libirc.so 00002B90AE144B2D Unknown Unknown Unknown
libirc.so 00002B90AE143635 Unknown Unknown Unknown
libifcore.so.5 00002B90ADA41535 Unknown Unknown Unknown
libifcore.so.5 00002B90AD9B3A2D Unknown Unknown Unknown
libifcore.so.5 00002B90AD9B9C3D Unknown Unknown Unknown
libifcore.so.5 00002B90AD9B39BA Unknown Unknown Unknown
libifcore.so.5 00002B90AD9C2FD1 Unknown Unknown Unknown
libpthread.so.0 00002B90AB5EEB10 Unknown Unknown Unknown
libpthread.so.0 00002B90AB5EE9DD Unknown Unknown Unknown
libiomp5.so 00002B90AB4B289E Unknown Unknown Unknown
MPI process terminated unexpectedly
Exit code -5 signaled from node001.srce.cro-ngi.hr
Killing remote processes...forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
libpthread.so.0 00002ACFE220A9DD Unknown Unknown Unknown
libiomp5.so 00002ACFE20CE89E Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
libpthread.so.0 00002B003A7899DD Unknown Unknown Unknown
libiomp5.so 00002B003A64D89E Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
libpthread.so.0 00002AB788FC49DD Unknown Unknown Unknown
libiomp5.so 00002AB788E8889E Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
libpthread.so.0 00002AABDC77C9DD Unknown Unknown Unknown
libiomp5.so 00002AABDC64089E Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
libpthread.so.0 00002B024C2DF9DD Unknown Unknown Unknown
libiomp5.so 00002B024C1A389E Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
libpthread.so.0 00002B7A2684C9DD Unknown Unknown Unknown
libiomp5.so 00002B7A2671089E Unknown Unknown Unknown
DONE


How can this be? Has anyone ever encountered smth like this in nlo?

I'm using abinit 6.10.2 on a linux cluster with Intel Fortran/C 11.1, MKL 10.2p and mvapich 1.1.0-0.20091222.1.el5 compilers.

Yours,

Igor Lukacevic


INPUT FILE

# Linear and nonlinear response calculation for SiO2 - CaCl2
# Perturbations: electric fields & atomic displacements

#Definition of lattice parameters p = 50 GPa
#*******************************************
acell 7.5573554382E+00 7.3978865685E+00 4.8581739040E+00
angdeg 90 90 90
spgroup 58
brvltt -1

#Definition of atomic positions and types
#****************************************
natom 6
natrd 3
ntypat 3
typat 1 2 2
znucl 14 8 8
xred 0.00 0.00 0.00
3.1370358896E-01 2.9039323040E-01 0.00
-3.1370358896E-01 -2.9039323040E-01 0.00
ixc 3

#Parameters of the SCF cycles
#****************************
iscf 7
npulayit 7
nnsclo 2
nline 6
nstep 100

#Plane wave basis and k-point grid
#*********************************
ecut 50
ecutsm 0.5
dilatmx 1.2
ngkpt 4 4 8
nshiftk 1
shiftk 0.5 0.5 0.5

#Perturbation datasets
#*********************
ndtset 5
jdtset 1 2 3 4 5

#DATASET1 : scf calculation: GS WF in the BZ
#*******************************************
prtden1 1
kptopt1 1
tolvrs1 1.0d-18

#DATASET2 : non-scf calculation: GS WF in the whole BZ
#*****************************************************
getden2 1
kptopt2 2
iscf2 -2
getwfk2 1
tolwfr2 1.0d-22
nband2 16

#DATASET3 : d/dk on the MP grid of k-points
#******************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-22
nband3 16
kptopt3 2

#DATASET4 : d/dE on the MP grid of k-points
#******************************************
prtden4 1
getwfk4 2
getddk4 3
rfdir4 1 1 1
rfphon4 1
rfatpol4 1 6
tolvrs4 1.0d-12
rfelfd4 3
nband4 16
kptopt4 2
prepanl4 1

#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
nband5 16
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 6
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1
tolvrs5 1.0d-12

nbdbuf 0
timopt 2

Do you use strtarget in pressure calculations?

Yes, I do. Not in nlo, but in preparational relaxation calc.

Igor

Hi again Igor,

a bug has been fixed for v6.13.3 in this part, which _could_ explain your errors. Change line 326 to the following:

tag = jkpt_rbz
> count1 = npwarr(jkpt_rbz)*mband*nspinor
ABI_ALLOCATE(buffer,(2,3*count1))

tell us what happens


ciao

Matthieu

We are most probably going to switch to 6.13 version, since I'm not allowed to edit the code to be compiled on the grid, and my desktop computer is too slow to run such a calculation.

Thanks for the solution.

Igor L.