Hi all,
I have got the following error during SCF run:
pw.x 00000000007D4840 mp_global_mp_mp_s 79 mp_global.f90
pw.x 0000000000410D6E MAIN__ 23 pwscf.f90
pw.x 0000000000410CF6 Unknown Unknown Unknown
libc.so.6 0000003A9541ED1D Unknown Unknown Unknown
pw.x !
; 0000000000410BE9 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000000C3F439 Unknown Unknown Unknown
pw.x 0000000000C3DD0E Unknown Unknown Unknown
pw.x 0000000000BEFB12 Unknown Unknown Unknown
pw.x 0000000000B6C178 Unknown !
; Unknown Unknown
pw.x 0000000000B723DB Unknown Unknown Unknown
libpthread.so.0 0000003A95C0F710 Unknown Unknown Unknown
libmpi.so.1 00002BA440810DF9 Unknown Unknown Unknown
pw.x 0000000000B46F24 Unknown Unknown Unknown
pw.x 0000000000B3F028 Unknown Unknown Unknown
pw.x 0000000000B3EA1F Unknown Unknown Unknown
pw.x &!
nbsp; 00000000007D2FDE mp_diag_mp_mp_sta 76 mp_diag.f90
pw.x 00000000007D4840 mp_global_mp_mp_s 79 mp_global.f90
pw.x 0000000000410D6E MAIN__ 23 pwscf.f90
pw.x 0000000000410CF6 Unknown Unknown Unknown
libc.so.6 0000003A9541ED1D Unknown Unknown Unknown
pw.x 0000000000410BE9 Unknown Unknown Unknown
forrtl: severe (174): !
SIGSEGV, segmentation fault occurred
Image &nb
sp; PC Routine Line Source
pw.x 0000000000C3F439 Unknown Unknown Unknown
pw.x 0000000000C3DD0E Unknown Unknown Unknown
pw.x 0000000000BEFB12 Unknown Unknown Unknown
pw.x 0000000000B6C178 Unknown Unknown Unknown
pw.x 0000000000B723DB Unknown Unkn!
own Unknown
libpthread.so.0 0000003A95C0F710 Unknown Unknown Unknown
libmpi.so.1 00002BA043337DF9 Unknown Unknown Unknown
pw.x 0000000000B46F24 Unknown Unknown Unknown
pw.x 0000000000B3F028 Unknown Unknown Unknown
pw.x 0000000000B3EA1F Unknown Unknown Unknown
pw.x 00000000007D2FDE mp_diag_mp_mp_sta 76 mp_diag.f90
pw.x !
; 00000000007D4840 mp_
global_mp_mp_s 79 mp_global.f90
pw.x 0000000000410D6E MAIN__ 23 pwscf.f90
pw.x 0000000000410CF6 Unknown Unknown Unknown
libc.so.6 0000003A9541ED1D Unknown Unknown Unknown
pw.x 0000000000410BE9 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line &!
nbsp; Source
pw.x 0000000000C3F439 Unknown Unknown Unknown
pw.x 0000000000C3DD0E Unknown Unknown Unknown
pw.x 0000000000BEFB12 Unknown Unknown Unknown
pw.x 0000000000B6C178 Unknown Unknown Unknown
pw.x 0000000000B723DB Unknown Unknown Unknown
libpthread.so.0 0000003A95C0F710 Unknown Unknow!
n Unknown
libmpi.so.1 00002
ADA0E1F7DF9 Unknown Unknown Unknown
pw.x 0000000000B46F24 Unknown Unknown Unknown
pw.x 0000000000B3F028 Unknown Unknown Unknown
pw.x 0000000000B3EA1F Unknown Unknown Unknown
pw.x 00000000007D2FDE mp_diag_mp_mp_sta 76 mp_diag.f90
pw.x 00000000007D4840 mp_global_mp_mp_s 79 mp_global.f90
pw.x 00000000!
00410D6E MAIN__ 23 pwscf.f90
pw.x 0000000000410CF6 Unknown Unknown Unknown
libc.so.6 0000003A9541ED1D Unknown Unknown Unknown
pw.x 0000000000410BE9 Unknown Unknown Unknown
"qe_test.e846" 144L, 11000C
plz anyone let me know how can I overcome this error? Is this related with installatio!
n of QE?
My input file and Qscript command ar
e as follows:
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '/uhome/p032bmd/QE/sangminpark/pseudopotential/'
outdir = '/uhome/p032bmd/QE/sangminpark'
/
&system
ibrav = 2
celldm(1) = 4.247
celldm(3) = 16.0
nat = 9
ntyp = 1
ecutwfc = 22.0
/
&electrons
/
ATOMIC_SPECIES
Be 1.0 Be.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
Be 0.000000000 -0.288675135 4.359667099
Be 0.000000000 0.288675135 3.548485449
Be 0.000000000 -0.288675135 2.754655986
Be 0.000000000 !
; 0.2886755135 1.965554700
Be 0.000000000 0.288675135 1.965554700
Be 0.000000000 -0.288675135 1.178901500
Be 0.000000000 0.288675135 0.392919700
Be 0.000000000 -0.288675135 -0.392919700
Be 0.000000000 0.2886755135 -1.178901500
Be 0.000000000 -0.288675135 -1.965554700
Be 0.000000000 0.288675135 -2.754655986
Be 0.000000000 !
-0.288675135 3.548485449
Be 0.000000000 0.288675135 -4.359667099
K-POINTS automatic
15 15 1 0 0 0
Qscript:
#/bin/bash
#$ -pe leopard-normal 8
#$ -q leopard-normal.q
# Job title and working shell
#$ -N qe_test
#$ -l h_rt=168:00:00
#$ -S /bin/bash
#$ -cwd
# needs in
# $NSLOTS
# the number of tasks to be used
# $TMPDIR/machines
# a valid machiche file to be passed to mpirun
# enables $TMPDIR/rsh to catch rsh calls if available
. /etc/profile
####module load compat-openmpi-x86_64
#module load mpi/gcc-4.4/open!
mpi-1.8.1
#PW=/uhome/p032bmd/QE/5.0.2/bin/pw.x
module load intel/intel-14.0
module load intel/mkl-14.0
module load mpi/intel-14.0/openmpi-1.8.1
module load qe/5.1.1
mpirun -machinefile $TMPDIR/machines -np $NSLOTS pw.x < Be_pw.in > Output
Regards
Mahesh
UNIST
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