Dear QE users,
I am trying to perform relax calculations on a supercell with 1296
atoms. I will show two different codes for two different lattices at
the end of this message, why two will be clear in the following. In
the terminal I run the following command
mpirun -use-hwthread-cpus '/usr/bin/pw.x' <relax.in> relax.out
and I receive the error *** buffer overflow detected ***: terminated.
Now, a relax.out file is indeed created, but it is not finished. I
tried to check for memory issues using Valgrid with the following
command
mpirun -use-hwthread-cpus valgrind --leak-check=full
--track-origins=yes '/usr/bin/pw.x' < relax.in > relax.out
but I received the following summary which did not help me any further.
==6066== LEAK SUMMARY:
==6066== definitely lost: 3,460 bytes in 113 blocks
==6066== indirectly lost: 63,745 bytes in 67 blocks
==6066== possibly lost: 5,304 bytes in 5 blocks
==6066== still reachable: 7,572,489 bytes in 29,125 blocks
==6066== suppressed: 0 bytes in 0 blocks
==6066== Reachable blocks (those to which a pointer was found) are not shown.
==6066== To see them, rerun with: --leak-check=full --show-leak-kinds=all
==6066==
==6066== For lists of detected and suppressed errors, rerun with: -s
==6066== ERROR SUMMARY: 19 errors from 19 contexts (suppressed: 0 from 0)
Now, I thought that this issue might be resolved by trying a smaller
lattice. So I wrote a smaller lattice with only 48 atoms. In this case
I got the same error in the same manner. Does somebody know what I can
do to solve this issue, or what I might be doing wrong.
Kind regards,
Cristian Sierra.
B. Sc. Universität Leipzig.
-- 1st lattice with 1296 atoms
&CONTROL
calculation = "relax"
prefix = "ST1"
outdir = "/home/cris1820/.burai/Examples/ST1 and NV/ST1-Relax/"
pseudo_dir = "/home/cris1820/.burai/Examples/ST1 and NV/ST1-Relax/"
/
&SYSTEM
a = 2.14200e+01
ibrav = 1
nat = 1296
ntyp = 2
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
K_POINTS {gamma}
ATOMIC_SPECIES
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
O 0.000000 0.000000 0.000000
C 0.041667 0.041667 0.041667
C 0.000000 0.083333 0.083333
C 0.041667 0.125000 0.125000
C 0.083333 0.000000 0.083333
C 0.125000 0.041667 0.125000
O 0.000000 0.000000 0.166667
C 0.041667 0.041667 0.208333
C 0.000000 0.083333 0.250000
C 0.041667 0.125000 0.291667
C 0.083333 0.000000 0.250000
C 0.125000 0.041667 0.291667
O 0.000000 0.000000 0.333333
C 0.041667 0.041667 0.375000
C 0.000000 0.083333 0.416667
C 0.041667 0.125000 0.458333
C 0.083333 0.000000 0.416667
(...) more atoms
-- 2nd lattice with 48 atoms
&CONTROL
calculation = "scf"
max_seconds = 8.64000e+04
pseudo_dir = "/home/cris1820/.burai/.pseudopot"
/
&SYSTEM
a = 7.14000e+00
degauss = 1.00000e-02
ecutrho = 1.00000e+02
ecutwfc = 2.50000e+01
ibrav = 1
nat = 48
ntyp = 2
occupations = "smearing"
smearing = "gaussian"
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {gamma}
ATOMIC_SPECIES
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
O 0.000000 0.000000 0.000000
C 0.125000 0.125000 0.125000
C 0.250000 0.000000 0.250000
C 0.375000 0.125000 0.375000
C 0.000000 0.250000 0.250000
C 0.125000 0.375000 0.375000
O 0.000000 0.000000 0.500000
C 0.125000 0.125000 0.625000
C 0.250000 0.000000 0.750000
C 0.375000 0.125000 0.875000
C 0.000000 0.250000 0.750000
C 0.125000 0.375000 0.875000
O 0.000000 0.500000 0.000000
C 0.125000 0.625000 0.125000
C 0.250000 0.500000 0.250000
C 0.375000 0.625000 0.375000
C 0.000000 0.750000 0.250000
C 0.125000 0.875000 0.375000
O 0.000000 0.500000 0.500000
C 0.125000 0.625000 0.625000
C 0.250000 0.500000 0.750000
C 0.375000 0.625000 0.875000
C 0.000000 0.750000 0.750000
C 0.125000 0.875000 0.875000
O 0.500000 0.000000 0.000000
C 0.625000 0.125000 0.125000
C 0.750000 0.000000 0.250000
C 0.875000 0.125000 0.375000
C 0.500000 0.250000 0.250000
C 0.625000 0.375000 0.375000
O 0.500000 0.000000 0.500000
C 0.625000 0.125000 0.625000
C 0.750000 0.000000 0.750000
C 0.875000 0.125000 0.875000
C 0.500000 0.250000 0.750000
C 0.625000 0.375000 0.875000
O 0.500000 0.500000 0.000000
C 0.625000 0.625000 0.125000
C 0.750000 0.500000 0.250000
C 0.875000 0.625000 0.375000
C 0.500000 0.750000 0.250000
C 0.625000 0.875000 0.375000
O 0.500000 0.500000 0.500000
C 0.625000 0.625000 0.625000
C 0.750000 0.500000 0.750000
C 0.875000 0.625000 0.875000
C 0.500000 0.750000 0.750000
C 0.625000 0.875000 0.875000
--
Cristian Duvan Sierra Diaz, B. Sc.
E-Mail: ky78m...@studserv.uni-leipzig.de
Felix -Bloch-Institute of Solid State Physics
Applied Quantum Systems
Vorstand: Prof. Dr. Jan Meijer
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