Dear all,
since I have noticed the attachments might have been removed, I
repeat the message and report the text files at the end of the message
instead of as attachments. So sorry for the duplicate.
I am experiencing crashes of fs.x when using versions 6.3, 6.4, 6.5
and 6.6 either.
I'm running Quantum Espresso on the supercomputing cluster "galileo"
at CINECA, Italy, equipped with Intel Xeon E5-2697 v4 (Broadwell)
nodes, 1022 36-core compute nodes, each one contains 2 18-cores Intel
Xeon E5-2697 v4 (Broadwell) at 2.30 GHz.
I do as follows, all the input files and job submission scripts are
reported at the end of themessage:
1) run a scf calculation
2) run a nscf calculation
3) run fs.x
at step 3) QE crashes and I get in the .out file
Error in routine fill_fs_grid (1):
cannot locate k point
and in the CRASH file
task # 19
from fill_fs_grid : error # 1
cannot locate k point
Please, note that I asked to colleagues of mine at the University of
Warwick, where they use QE on a HPC infrastructure (Tinis) with Lenovo
NeXtScale nx360 M5 servers with 2 x Intel Xeon E5-2630 v3 2.4 GHz
(Haswell) 8-core processors, to run QE with the very same input files,
and they
told me that everything run smoothly with NO crash...
So, I suppose I'm doing a silly error in the submission script, or,
as suggested by my colleagues at Warwick, there is a compiling issue
on the CINECA machine I'm using.
Can you support me in understanding where or what I have to look at,
in order to deal with this issue, please?
BTW in step 2) I also used occupations = 'tetrahedra' or 'fixed',
with the same crash for fs.x
I thank you in advance for your help ,
Patrizio
1) scf calculation
input file
&control
prefix='Mg3Sb2',
pseudo_dir = './',
outdir='./'
wf_collect=.true.
etot_conv_thr = 1.0d-8,
/
&system
ibrav= 4,
celldm(1) = 8.6767152,
celldm(3) = 1.5818114,
nat= 5,
ntyp= 2,
ecutwfc = 100.0,
/
&electrons
conv_thr = 1.0d-8,
mixing_beta = 0.7,
/
ATOMIC_SPECIES
Mg 24.305 Mg.upf
Sb 121.76 Sb.upf
ATOMIC_POSITIONS crystal
Mg 0 0 0
Mg 1/3 2/3 0.3679670359
Mg 2/3 1/3 0.6320329641
Sb 1/3 2/3 0.7745210172
Sb 2/3 1/3 0.2254789828
K_POINTS automatic
13 13 9 0 0 0
submission script
#!/bin/bash
#SBATCH --time=24:00:00 # Walltime in hh:mm:ss
#SBATCH --nodes=4 # Number of nodes
#SBATCH --ntasks-per-node=6 # Number of MPI ranks per node
#SBATCH --cpus-per-task=6 # Number of OpenMP threads for each MPI
process/rank
#SBATCH --mem=118000 # Per nodes memory request (MB)
#SBATCH --account=IscrC_MEETH
#SBATCH --job-name=mg3sb2
#SBATCH --partition=gll_usr_prod
module purge
module load profile/phys
module load autoload qe/6.6
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export MKL_NUM_THREADS=${OMP_NUM_THREADS}
mpirun pw.x -npool 24 -input scf.in > Mg3Sb2.out
2) nscf calculation
input file
&control
prefix='Mg3Sb2',
pseudo_dir = './',
outdir='./'
wf_collect=.true.
etot_conv_thr = 1.0d-8,
calculation = 'nscf',
/
&system
ibrav= 4,
celldm(1) = 8.6767152,
celldm(3) = 1.5818114,
nat= 5,
ntyp= 2,
ecutwfc = 100.0,
/
&electrons
conv_thr = 1.0d-8,
mixing_beta = 0.7,
/
ATOMIC_SPECIES
Mg 24.305 Mg.upf
Sb 121.76 Sb.upf
ATOMIC_POSITIONS crystal
Mg 0 0 0
Mg 1/3 2/3 0.3679670359
Mg 2/3 1/3 0.6320329641
Sb 1/3 2/3 0.7745210172
Sb 2/3 1/3 0.2254789828
K_POINTS automatic
61 61 41 0 0 0
submission script, as above but last line
mpirun pw.x -npool 24 -input nscf.in > Mg3Sb2_nscf.out
3) FS calculation
input file
&fermi
outdir = './',
prefix = 'Mg3Sb2',
DeltaE = 3
/
submission script, as above but last line
mpirun fs.x -npool 24 -input fs.in > Mg3Sb2_fermi.out
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