Dear All
I'm using version 6.3-backports patched with Environ-1.0 on
marconi@cineca. neb.x runs often without problems, but it sometimes
stops with segfault, with no apparent reason but the usage (or the
lack of usage) of the INTERMEDIATE_IMAGE card. I can provide
further details, if required. The pseudopotentials are taken from
the sg15 ONCV library, regenerated by Lorenzo Paulatto with the
pseudowavefunctions in order to perform lda_plus_u calculations.
For example, this input runs smoothly to completion.
export FILE="neb1-int"
export INPFILE=$FILE-1.inp
export OUTFILE=$FILE-1.out
echo " $FILE"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 999,
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 10,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "auto",
path_thr = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&control
calculation = 'relax'
restart_mode='from_scratch',
prefix='$FILE',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tprnfor=.true.,
nstep=999,
disk_io='low',
max_seconds=1750,
/
&system
ibrav=1, celldm(1)=20.0000,
nat=5, ntyp=2, tot_charge=-1.0,
ecutwfc=80.0,
occupations='smearing', degauss=0.01,
nspin=2,
starting_magnetization(1)=0.01,
vdw_corr='grimme-d3',
lda_plus_u=.true.,
Hubbard_U(1)=3.5,
/
&electrons
diagonalization='david',
mixing_mode='plain'
mixing_beta=0.1
conv_thr=1.0d-6
electron_maxstep=100
scf_must_converge=.false.,
/
&ions
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
O 15.999 O_ONCV_PBE-1.0.UPF
H 1.008 H_ONCV_PBE-1.0.UPF
K_POINTS {gamma}
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
O 4.455702089 2.212044072 3.611730009
H 5.090393412 2.499936581 4.262397225
O 2.270203543 3.193235686 4.044718451
H 3.308435164 2.764849675 3.850959602
H 2.215855793 4.058643985 3.647644713
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS {angstrom}
O 4.45570 2.21204 3.61173
H 5.09039 2.49994 4.26240
O 2.27020 3.19324 4.04472
H 3.42650 2.77458 3.83417
H 2.21586 4.05864 3.64764
LAST_IMAGE
ATOMIC_POSITIONS {angstrom}
O 4.600629464 2.152014485 3.601034260
H 5.218013126 2.475466817 4.252935018
O 2.416588332 3.145598027 4.054390916
H 3.610759008 2.629944672 3.805624086
H 2.335480069 3.991125998 3.620425719
END_POSITIONS
END_ENGINE_INPUT
END
EOF
$PARA_PREFIX $ESPRESSO/neb.x -environ -ni 2 -inp $INPFILE >> $OUTFILE
If you simply drop the INTERMEDIATE_IMAGE lines (coordinates
included, of course) from the input with everything else untouched,
then neb.x stops without complaining during the first iteration,
and slurm.out says
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
neb.x 0000000000D57E84 Unknown Unknown Unknown
libpthread-2.17.s 00002B1713218370 Unknown Unknown Unknown
neb.x 0000000000D1C520 Unknown Unknown Unknown
neb.x 0000000000D30482 Unknown Unknown Unknown
neb.x 0000000000D27AB0 Unknown Unknown Unknown
neb.x 0000000000CDEF1A Unknown Unknown Unknown
neb.x 00000000008A22A8 qes_libs_module_m 1325 qes_libs.f90
neb.x 000000000057B8E3 pw_restart_new_mp 498
pw_restart_new.f90
neb.x 0000000000577BE9 punch_ 73 punch.f90
neb.x 0000000000438481 compute_scf_IP_do 325 compute_scf.f90
neb.x 00000000004369A6 compute_scf_ 140 compute_scf.f90
neb.x 000000000040ECC2 path_base_mp_sear 828 path_base.f90
neb.x 00000000004072AD MAIN__ 105 neb.f90
neb.x 0000000000406E5E Unknown Unknown Unknown
libc-2.17.so 00002B1713748B35 __libc_start_main Unknown Unknown
neb.x 0000000000406D69 Unknown Unknown Unknown
The same is randomly happening for different (and more sensible,
this is only an example) calculations.
Is anybody able to suggest improvements for this situation?
Thank you in advance
Giuseppe
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
