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- From: rsaha@pas.rochester.edu
- To: forum@abinit.org
- Subject: abinip execution problems
- Date: Tue, 29 May 2007 17:56:47 +0200
Hi ABINITioners,
I recently installed ABINIT-5.3.4. However, when I try to use abinip for the
parallel tests suggested in the tutorial using;
mpirun -np 2 abinip < tparal_1.files >& m.log &
I get the following error;
initro : indeed, coreel= 78.0000, nval= 4 and densty= 0.0000E+00.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libc.so.6 0000002A95CE1F20 Unknown Unknown Unknown
libc.so.6 0000002A95CE2367 Unknown Unknown Unknown
abinip 0000000000E7B1D7 Unknown Unknown Unknown
abinip 0000000000E7B140 Unknown Unknown Unknown
abinip 0000000000B85871 Unknown Unknown Unknown
abinip 00000000007EF858 Unknown Unknown Unknown
abinip 000000000042A1EE Unknown Unknown Unknown
abinip 00000000004141CC Unknown Unknown Unknown
abinip 000000000040B411 Unknown Unknown Unknown
abinip 0000000000405A7A Unknown Unknown Unknown
libc.so.6 0000002A95C95E5D Unknown Unknown Unknown
abinip 00000000004059AA Unknown Unknown Unknown
The full log file is as follows;
me,nproc= 0 2
me,nproc= 1 2
ABINIT
Give name for formatted input file:
tparal_1.in
Give name for formatted output file:
tparal_1.out
Give root name for generic input files:
tparal_1i
Give root name for generic output files:
tparal_1o
Give root name for generic temporary files:
tparal_1
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.out
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outA
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outA
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outB
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outB
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outC
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outC
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outD
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outD
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outE
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outE
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outF
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outF
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outG
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outG
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outH
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outH
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outI
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outI
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outJ
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outJ
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outK
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outK
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outL
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outL
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outM
-P-0000
-P-0000
-P-0000 isfile : WARNING -
-P-0000 Finds that output file tparal_1.outM
-P-0000 already exists.
-P-0000 new name assigned:tparal_1.outN
-P-0000
.Version 5.3.4 of ABINIT
.(sequential version, prepared for a x86_64_linux_intel computer)
.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Tue 29 May 2007.
- input file -> tparal_1.in
- output file -> tparal_1.outN
- root for input files -> tparal_1i
- root for output files -> tparal_1o
instrng : 38 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is
/home/rsaha/abinit-5.3.4/tests/Psps_for_tests/HGH/82pb.4.hgh
read the values zionpsp= 4.0 , pspcod= 3 , lmax= 2
iofn2 : deduce mpsang = 3, n1xccc = 0.
invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symaxes : the symmetry operation no. 3 is a 2-axis
symplanes : the symmetry operation no. 4 is a mirror plane
symaxes : the symmetry operation no. 5 is a 2-axis
symplanes : the symmetry operation no. 6 is a mirror plane
symaxes : the symmetry operation no. 7 is a 2-axis
symplanes : the symmetry operation no. 8 is a mirror plane
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symspgr : the symmetry operation no. 11 is a -4 axis
symaxes : the symmetry operation no. 12 is a 4-axis
symplanes : the symmetry operation no. 13 is a mirror plane
symaxes : the symmetry operation no. 14 is a 2-axis
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 4-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -3 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -3 axis
symaxes : the symmetry operation no. 21 is a 3-axis
symspgr : the symmetry operation no. 22 is a -3 axis
symaxes : the symmetry operation no. 23 is a 3-axis
symspgr : the symmetry operation no. 24 is a -3 axis
symplanes : the symmetry operation no. 25 is a mirror plane
symaxes : the symmetry operation no. 26 is a 2-axis
symspgr : the symmetry operation no. 27 is a -4 axis
symaxes : the symmetry operation no. 28 is a 4-axis
symspgr : the symmetry operation no. 29 is a -4 axis
symaxes : the symmetry operation no. 30 is a 4-axis
symplanes : the symmetry operation no. 31 is a mirror plane
symaxes : the symmetry operation no. 32 is a 2-axis
symaxes : the symmetry operation no. 33 is a 3-axis
symspgr : the symmetry operation no. 34 is a -3 axis
symaxes : the symmetry operation no. 35 is a 3-axis
symspgr : the symmetry operation no. 36 is a -3 axis
symaxes : the symmetry operation no. 37 is a 3-axis
symspgr : the symmetry operation no. 38 is a -3 axis
symaxes : the symmetry operation no. 39 is a 3-axis
symspgr : the symmetry operation no. 40 is a -3 axis
symplanes : the symmetry operation no. 41 is a mirror plane
symaxes : the symmetry operation no. 42 is a 2-axis
symplanes : the symmetry operation no. 43 is a mirror plane
symaxes : the symmetry operation no. 44 is a 2-axis
symspgr : the symmetry operation no. 45 is a -4 axis
symaxes : the symmetry operation no. 46 is a 4-axis
symspgr : the symmetry operation no. 47 is a -4 axis
symaxes : the symmetry operation no. 48 is a 4-axis
symspgr : the symmetry operation no. 49 is a pure translation
symspgr : the symmetry operation no. 50 is an inversion
symaxes : the symmetry operation no. 51 is a 2_1-axis
symplanes : the symmetry operation no. 52 is an a,b, or c plane
symaxes : the symmetry operation no. 53 is a 2_1-axis
symplanes : the symmetry operation no. 54 is an a,b, or c plane
symaxes : the symmetry operation no. 55 is a 2-axis
symplanes : the symmetry operation no. 56 is an n plane
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symspgr : the symmetry operation no. 59 is a -4 axis
symaxes : the symmetry operation no. 60 is a 4_2-axis
symplanes : the symmetry operation no. 61 is a g plane
symaxes : the symmetry operation no. 62 is a 2_1-axis
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 4_2-axis
symaxes : the symmetry operation no. 65 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 66 is a -3 axis
symaxes : the symmetry operation no. 67 is a 3-axis
symspgr : the symmetry operation no. 68 is a -3 axis
symaxes : the symmetry operation no. 69 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 70 is a -3 axis
symaxes : the symmetry operation no. 71 is a 3-axis
symspgr : the symmetry operation no. 72 is a -3 axis
symplanes : the symmetry operation no. 73 is a g plane
symaxes : the symmetry operation no. 74 is a 2-axis
symspgr : the symmetry operation no. 75 is a -4 axis
symaxes : the symmetry operation no. 76 is a 4-axis
symspgr : the symmetry operation no. 77 is a -4 axis
symaxes : the symmetry operation no. 78 is a 4-axis
symplanes : the symmetry operation no. 79 is a mirror plane
symaxes : the symmetry operation no. 80 is a 2-axis
symaxes : the symmetry operation no. 81 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 82 is a -3 axis
symaxes : the symmetry operation no. 83 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 84 is a -3 axis
symaxes : the symmetry operation no. 85 is a 3-axis
symspgr : the symmetry operation no. 86 is a -3 axis
symaxes : the symmetry operation no. 87 is a 3-axis
symspgr : the symmetry operation no. 88 is a -3 axis
symplanes : the symmetry operation no. 89 is a g plane
symaxes : the symmetry operation no. 90 is a 2_1-axis
symplanes : the symmetry operation no. 91 is a g plane
symaxes : the symmetry operation no. 92 is a 2_1-axis
symspgr : the symmetry operation no. 93 is a -4 axis
symaxes : the symmetry operation no. 94 is a 4_2-axis
symspgr : the symmetry operation no. 95 is a -4 axis
symaxes : the symmetry operation no. 96 is a 4_2-axis
symspgr : the symmetry operation no. 97 is a pure translation
symspgr : the symmetry operation no. 98 is an inversion
symaxes : the symmetry operation no. 99 is a 2-axis
symplanes : the symmetry operation no. 100 is an n plane
symaxes : the symmetry operation no. 101 is a 2_1-axis
symplanes : the symmetry operation no. 102 is an a,b, or c plane
symaxes : the symmetry operation no. 103 is a 2_1-axis
symplanes : the symmetry operation no. 104 is an a,b, or c plane
symplanes : the symmetry operation no. 105 is a g plane
symaxes : the symmetry operation no. 106 is a 2_1-axis
symspgr : the symmetry operation no. 107 is a -4 axis
symaxes : the symmetry operation no. 108 is a 4_2-axis
symplanes : the symmetry operation no. 109 is a g plane
symaxes : the symmetry operation no. 110 is a 2_1-axis
symspgr : the symmetry operation no. 111 is a -4 axis
symaxes : the symmetry operation no. 112 is a 4_2-axis
symaxes : the symmetry operation no. 113 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 114 is a -3 axis
symaxes : the symmetry operation no. 115 is a 3-axis
symspgr : the symmetry operation no. 116 is a -3 axis
symaxes : the symmetry operation no. 117 is a 3-axis
symspgr : the symmetry operation no. 118 is a -3 axis
symaxes : the symmetry operation no. 119 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 120 is a -3 axis
symplanes : the symmetry operation no. 121 is a g plane
symaxes : the symmetry operation no. 122 is a 2_1-axis
symspgr : the symmetry operation no. 123 is a -4 axis
symaxes : the symmetry operation no. 124 is a 4_2-axis
symspgr : the symmetry operation no. 125 is a -4 axis
symaxes : the symmetry operation no. 126 is a 4_2-axis
symplanes : the symmetry operation no. 127 is a g plane
symaxes : the symmetry operation no. 128 is a 2_1-axis
symaxes : the symmetry operation no. 129 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 130 is a -3 axis
symaxes : the symmetry operation no. 131 is a 3-axis
symspgr : the symmetry operation no. 132 is a -3 axis
symaxes : the symmetry operation no. 133 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 134 is a -3 axis
symaxes : the symmetry operation no. 135 is a 3-axis
symspgr : the symmetry operation no. 136 is a -3 axis
symplanes : the symmetry operation no. 137 is a g plane
symaxes : the symmetry operation no. 138 is a 2-axis
symplanes : the symmetry operation no. 139 is a mirror plane
symaxes : the symmetry operation no. 140 is a 2-axis
symspgr : the symmetry operation no. 141 is a -4 axis
symaxes : the symmetry operation no. 142 is a 4-axis
symspgr : the symmetry operation no. 143 is a -4 axis
symaxes : the symmetry operation no. 144 is a 4-axis
symspgr : the symmetry operation no. 145 is a pure translation
symspgr : the symmetry operation no. 146 is an inversion
symaxes : the symmetry operation no. 147 is a 2_1-axis
symplanes : the symmetry operation no. 148 is an a,b, or c plane
symaxes : the symmetry operation no. 149 is a 2-axis
symplanes : the symmetry operation no. 150 is an n plane
symaxes : the symmetry operation no. 151 is a 2_1-axis
symplanes : the symmetry operation no. 152 is an a,b, or c plane
symplanes : the symmetry operation no. 153 is a g plane
symaxes : the symmetry operation no. 154 is a 2-axis
symspgr : the symmetry operation no. 155 is a -4 axis
symaxes : the symmetry operation no. 156 is a 4-axis
symplanes : the symmetry operation no. 157 is a mirror plane
symaxes : the symmetry operation no. 158 is a 2-axis
symspgr : the symmetry operation no. 159 is a -4 axis
symaxes : the symmetry operation no. 160 is a 4-axis
symaxes : the symmetry operation no. 161 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 162 is a -3 axis
symaxes : the symmetry operation no. 163 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 164 is a -3 axis
symaxes : the symmetry operation no. 165 is a 3-axis
symspgr : the symmetry operation no. 166 is a -3 axis
symaxes : the symmetry operation no. 167 is a 3-axis
symspgr : the symmetry operation no. 168 is a -3 axis
symplanes : the symmetry operation no. 169 is a g plane
symaxes : the symmetry operation no. 170 is a 2_1-axis
symspgr : the symmetry operation no. 171 is a -4 axis
symaxes : the symmetry operation no. 172 is a 4_2-axis
symspgr : the symmetry operation no. 173 is a -4 axis
symaxes : the symmetry operation no. 174 is a 4_2-axis
symplanes : the symmetry operation no. 175 is a g plane
symaxes : the symmetry operation no. 176 is a 2_1-axis
symaxes : the symmetry operation no. 177 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 178 is a -3 axis
symaxes : the symmetry operation no. 179 is a 3-axis
symspgr : the symmetry operation no. 180 is a -3 axis
symaxes : the symmetry operation no. 181 is a 3-axis
symspgr : the symmetry operation no. 182 is a -3 axis
symaxes : the symmetry operation no. 183 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 184 is a -3 axis
symplanes : the symmetry operation no. 185 is a g plane
symaxes : the symmetry operation no. 186 is a 2_1-axis
symplanes : the symmetry operation no. 187 is a g plane
symaxes : the symmetry operation no. 188 is a 2_1-axis
symspgr : the symmetry operation no. 189 is a -4 axis
symaxes : the symmetry operation no. 190 is a 4_2-axis
symspgr : the symmetry operation no. 191 is a -4 axis
symaxes : the symmetry operation no. 192 is a 4_2-axis
symspgr : spgroup= 225 Fm -3 m (=Oh^5)
getkgrid : length of smallest supercell vector (bohr)= 8.000000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 60 and mkmem = 60, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 60 and mkqmem = 60, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 60 and mk1mem = 60, ground state wf handled in
core.
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 8.000000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 7
spin-unpolarized case :
2.00 2.00 0.00 0.00
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: exit
npfft and npband 2 1
For input ecut= 3.000000E+01 best grid ngfft= 36 36 36
max ecut= 3.197752E+01
getng: value of mgfft= 36 and nfft= 23328
getng: values of ngfft(4),ngfft(5),ngfft(6) 37 37 36
getmpw: optimal value of mpw= 988
getdim_nloc : deduce lmnmax = 14, lnmax = 6,
lmnmaxso= 25, lnmaxso= 9.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 5 ixc =
1
lmnmax = 6 lnmax = 6 mband = 4 mffmem =
1
P mgfft = 36 mkmem = 60 mpssoang= 3 mpw =
988
mqgrid = 3001 natom = 1 nfft = 23328 nkpt =
60
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 48 n1xccc = 0 ntypat = 1 occopt =
7
================================================================================
P This job should need less than 11.987 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 7.238 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.6202 MBytes.
memana : allocated an array of 3.620 Mbytes, for testing purposes.
memana : allocated 11.987 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.07200000E+02
ecut 3.00000000E+01 Hartree
iscf 5
kpt -6.25000000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 6.25000000E-02
-1.87500000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 1.25000000E-01
-6.25000000E-02 5.00000000E-01 0.00000000E+00
-1.25000000E-01 -4.37500000E-01 0.00000000E+00
-6.25000000E-02 -4.37500000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.12500000E-01 0.00000000E+00
-1.87500000E-01 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -3.12500000E-01 1.25000000E-01
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
-6.25000000E-02 3.75000000E-01 0.00000000E+00
-1.25000000E-01 4.37500000E-01 0.00000000E+00
-1.87500000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 0.00000000E+00
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-1.25000000E-01 -4.37500000E-01 1.25000000E-01
-6.25000000E-02 -4.37500000E-01 1.87500000E-01
-3.12500000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.87500000E-01
-6.25000000E-02 -3.75000000E-01 2.50000000E-01
-6.25000000E-02 2.50000000E-01 0.00000000E+00
-1.25000000E-01 3.12500000E-01 0.00000000E+00
-1.87500000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 4.37500000E-01 0.00000000E+00
-3.12500000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 6.25000000E-02
-1.87500000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -4.37500000E-01 0.00000000E+00
-3.12500000E-01 -4.37500000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 1.25000000E-01
-1.87500000E-01 -4.37500000E-01 1.87500000E-01
-1.25000000E-01 -4.37500000E-01 2.50000000E-01
-6.25000000E-02 -4.37500000E-01 3.12500000E-01
-6.25000000E-02 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.87500000E-01 0.00000000E+00
-1.87500000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.12500000E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 8.00000000E+01
kptopt 1
kptrlatt 8 -8 8 -8 8 8 -8 -8 8
P mkmem 60
natom 1
nband 4
ngfft 36 36 36
nkpt 60
nstep 3
nsym 48
ntypat 1
occ 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs 1.00000000E-10
tsmear 1.00000000E-02 Hartree
typat 1
wtk 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
outvar1 : prtvol=0, do not print more k-points.
znucl 82.00000
================================================================================
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency.
chkinp: WARNING -
The output files provided (_WFK, _DEN, _POT ...) are not given
for the whole real or reciprocical grid, but for a slide.
Consequence : the restart and various utilities (aim ...) do not work.
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 1
==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size ( 1
) of the index ( 1 ) differs from its standard size ( 0
)
dtsetcopy : this could be a bug
dtsetcopy : copying area kberry the actual size ( 20
) of the index ( 2 ) differs from its standard size ( 1
)
dtsetcopy : this could be a bug
dtsetcopy : copying area nband the actual size ( 60
) of the index ( 1 ) differs from its standard size ( 1
)
dtsetcopy : this could be a bug
dtsetcopy : copying area mixalch the actual size ( 1
) of the index ( 1 ) differs from its standard size ( 0
)
dtsetcopy : this could be a bug
dtsetcopy : copying area mixalch the actual size ( 1
) of the index ( 2 ) differs from its standard size ( 0
)
dtsetcopy : this could be a bug
dtsetcopy : copying area shiftk the actual size ( 8
) of the index ( 2 ) differs from its standard size ( 1
)
dtsetcopy : this could be a bug
getdim_nloc : deduce lmnmax = 14, lnmax = 6,
lmnmaxso= 25, lnmaxso= 9.
npfft and npband 2 1
Unit cell volume ucvol= 2.5000000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 30.000 => boxcut(ratio)= 2.06487
- pspatm: opening atomic psp file
/home/rsaha/abinit-5.3.4/tests/Psps_for_tests/HGH/82pb.4.hgh
Hartwigsen-Goedecker-Hutter psp for Pb, from PRB58, 3641 (1998)
82.00000 4.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6175000
cc1 = 0.7531430; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.7052590; h11s= 1.9799270; h22s= -0.1649600; h33s= -0.8060600
rrp = 0.8466410; h11p= 0.8644200; h22p= -0.5409690; h33p= 0.0000000
k11p= 0.2077110; k22p= 0.0129480; k33p= 0.0000000
rrd = 0.9719390; h11d= 0.3749670; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0292560; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= 12.37618897
--- l ekb(1:nproj) -->
0 -1.367110 0.141978 2.479722
1 -1.780211 2.777773
2 4.356433
pspatm: atomic psp has been read and splines computed
4.95047559E+01 ecore*ucvol(ha*bohr**3)
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 1
before sum, npwtot 976
after sum, npwtot 1973
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
1
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 2
before sum, npwtot 973
after sum, npwtot 1961
-P-0000 wfconv: 4 bands initialized randomly with npw= 973, for ikpt=
2
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 3
before sum, npwtot 975
after sum, npwtot 1970
-P-0000 wfconv: 4 bands initialized randomly with npw= 975, for ikpt=
3
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 4
before sum, npwtot 970
after sum, npwtot 1962
-P-0000 wfconv: 4 bands initialized randomly with npw= 970, for ikpt=
4
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 5
before sum, npwtot 978
after sum, npwtot 1959
-P-0000 wfconv: 4 bands initialized randomly with npw= 978, for ikpt=
5
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 6
before sum, npwtot 973
after sum, npwtot 1960
-P-0000 wfconv: 4 bands initialized randomly with npw= 973, for ikpt=
6
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 7
before sum, npwtot 977
after sum, npwtot 1965
-P-0000 wfconv: 4 bands initialized randomly with npw= 977, for ikpt=
7
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 8
before sum, npwtot 978
after sum, npwtot 1973
-P-0000 wfconv: 4 bands initialized randomly with npw= 978, for ikpt=
8
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 9
before sum, npwtot 973
after sum, npwtot 1966
-P-0000 wfconv: 4 bands initialized randomly with npw= 973, for ikpt=
9
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 10
before sum, npwtot 976
after sum, npwtot 1963
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
10
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 11
before sum, npwtot 979
after sum, npwtot 1961
-P-0000 wfconv: 4 bands initialized randomly with npw= 979, for ikpt=
11
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 12
before sum, npwtot 976
after sum, npwtot 1956
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
12
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 13
before sum, npwtot 977
after sum, npwtot 1959
-P-0000 wfconv: 4 bands initialized randomly with npw= 977, for ikpt=
13
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 14
before sum, npwtot 980
after sum, npwtot 1970
-P-0000 wfconv: 4 bands initialized randomly with npw= 980, for ikpt=
14
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 15
before sum, npwtot 978
after sum, npwtot 1964
-P-0000 wfconv: 4 bands initialized randomly with npw= 978, for ikpt=
15
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 16
before sum, npwtot 977
after sum, npwtot 1959
-P-0000 wfconv: 4 bands initialized randomly with npw= 977, for ikpt=
16
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 17
before sum, npwtot 985
after sum, npwtot 1977
-P-0000 wfconv: 4 bands initialized randomly with npw= 985, for ikpt=
17
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 18
before sum, npwtot 976
after sum, npwtot 1968
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
18
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 19
before sum, npwtot 974
after sum, npwtot 1959
-P-0000 wfconv: 4 bands initialized randomly with npw= 974, for ikpt=
19
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 20
before sum, npwtot 976
after sum, npwtot 1962
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
20
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 21
before sum, npwtot 984
after sum, npwtot 1964
-P-0000 wfconv: 4 bands initialized randomly with npw= 984, for ikpt=
21
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 22
before sum, npwtot 984
after sum, npwtot 1971
-P-0000 wfconv: 4 bands initialized randomly with npw= 984, for ikpt=
22
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 23
before sum, npwtot 980
after sum, npwtot 1960
-P-0000 wfconv: 4 bands initialized randomly with npw= 980, for ikpt=
23
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 24
before sum, npwtot 982
after sum, npwtot 1963
-P-0000 wfconv: 4 bands initialized randomly with npw= 982, for ikpt=
24
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 25
before sum, npwtot 978
after sum, npwtot 1960
-P-0000 wfconv: 4 bands initialized randomly with npw= 978, for ikpt=
25
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 26
before sum, npwtot 979
after sum, npwtot 1961
-P-0000 wfconv: 4 bands initialized randomly with npw= 979, for ikpt=
26
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 27
before sum, npwtot 979
after sum, npwtot 1962
-P-0000 wfconv: 4 bands initialized randomly with npw= 979, for ikpt=
27
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 28
before sum, npwtot 978
after sum, npwtot 1965
-P-0000 wfconv: 4 bands initialized randomly with npw= 978, for ikpt=
28
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 29
before sum, npwtot 986
after sum, npwtot 1968
-P-0000 wfconv: 4 bands initialized randomly with npw= 986, for ikpt=
29
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 30
before sum, npwtot 978
after sum, npwtot 1959
-P-0000 wfconv: 4 bands initialized randomly with npw= 978, for ikpt=
30
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 31
before sum, npwtot 976
after sum, npwtot 1960
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
31
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 32
before sum, npwtot 975
after sum, npwtot 1963
-P-0000 wfconv: 4 bands initialized randomly with npw= 975, for ikpt=
32
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 33
before sum, npwtot 976
after sum, npwtot 1960
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
33
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 34
before sum, npwtot 972
after sum, npwtot 1961
-P-0000 wfconv: 4 bands initialized randomly with npw= 972, for ikpt=
34
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 35
before sum, npwtot 976
after sum, npwtot 1962
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
35
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 36
before sum, npwtot 984
after sum, npwtot 1974
-P-0000 wfconv: 4 bands initialized randomly with npw= 984, for ikpt=
36
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 37
before sum, npwtot 976
after sum, npwtot 1959
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
37
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 38
before sum, npwtot 978
after sum, npwtot 1963
-P-0000 wfconv: 4 bands initialized randomly with npw= 978, for ikpt=
38
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 39
before sum, npwtot 978
after sum, npwtot 1964
-P-0000 wfconv: 4 bands initialized randomly with npw= 978, for ikpt=
39
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 40
before sum, npwtot 978
after sum, npwtot 1958
-P-0000 wfconv: 4 bands initialized randomly with npw= 978, for ikpt=
40
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 41
before sum, npwtot 988
after sum, npwtot 1977
-P-0000 wfconv: 4 bands initialized randomly with npw= 988, for ikpt=
41
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 42
before sum, npwtot 986
after sum, npwtot 1969
-P-0000 wfconv: 4 bands initialized randomly with npw= 986, for ikpt=
42
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 43
before sum, npwtot 983
after sum, npwtot 1962
-P-0000 wfconv: 4 bands initialized randomly with npw= 983, for ikpt=
43
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 44
before sum, npwtot 975
after sum, npwtot 1955
-P-0000 wfconv: 4 bands initialized randomly with npw= 975, for ikpt=
44
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 45
before sum, npwtot 974
after sum, npwtot 1951
-P-0000 wfconv: 4 bands initialized randomly with npw= 974, for ikpt=
45
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 46
before sum, npwtot 972
after sum, npwtot 1948
-P-0000 wfconv: 4 bands initialized randomly with npw= 972, for ikpt=
46
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 47
before sum, npwtot 970
after sum, npwtot 1963
-P-0000 wfconv: 4 bands initialized randomly with npw= 970, for ikpt=
47
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 48
before sum, npwtot 972
after sum, npwtot 1960
-P-0000 wfconv: 4 bands initialized randomly with npw= 972, for ikpt=
48
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 49
before sum, npwtot 975
after sum, npwtot 1959
-P-0000 wfconv: 4 bands initialized randomly with npw= 975, for ikpt=
49
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 50
before sum, npwtot 976
after sum, npwtot 1957
-P-0000 wfconv: 4 bands initialized randomly with npw= 976, for ikpt=
50
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 51
before sum, npwtot 974
after sum, npwtot 1961
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 52
before sum, npwtot 977
after sum, npwtot 1962
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 53
before sum, npwtot 986
after sum, npwtot 1975
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 54
before sum, npwtot 983
after sum, npwtot 1971
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 55
before sum, npwtot 977
after sum, npwtot 1954
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 56
before sum, npwtot 974
after sum, npwtot 1951
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 57
before sum, npwtot 964
after sum, npwtot 1947
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 58
before sum, npwtot 968
after sum, npwtot 1958
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 59
before sum, npwtot 966
after sum, npwtot 1967
mpi_enreg%paral_level 2
mpi_enreg%num_group_fft 60
before sum, npwtot 968
after sum, npwtot 1949
setup2: Arith. and geom. avg. npw (full set) are 977.246 977.237
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
initro : for itypat= 1, take decay length= 1.2500,
initro : indeed, coreel= 78.0000, nval= 4 and densty= 0.0000E+00.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libc.so.6 0000002A95CE1F20 Unknown Unknown Unknown
libc.so.6 0000002A95CE2367 Unknown Unknown Unknown
abinip 0000000000E7B1D7 Unknown Unknown Unknown
abinip 0000000000E7B140 Unknown Unknown Unknown
abinip 0000000000B85871 Unknown Unknown Unknown
abinip 00000000007EF858 Unknown Unknown Unknown
abinip 000000000042A1EE Unknown Unknown Unknown
abinip 00000000004141CC Unknown Unknown Unknown
abinip 000000000040B411 Unknown Unknown Unknown
abinip 0000000000405A7A Unknown Unknown Unknown
libc.so.6 0000002A95C95E5D Unknown Unknown Unknown
abinip 00000000004059AA Unknown Unknown Unknown
I would really appreciate any help.
Thanks,
Rajdeep Saha.
- abinip execution problems, rsaha, 05/28/2007
- <Possible follow-up(s)>
- abinip execution problems, rsaha, 05/29/2007
- Re: [abinit-forum] abinip execution problems, Anglade Pierre-Matthieu, 05/29/2007
- Re: [abinit-forum] abinip execution problems, Rajdeep Saha, 05/29/2007
- Re: [abinit-forum] abinip execution problems, Rajdeep Saha, 05/29/2007
- Re: [abinit-forum] abinip execution problems, Gilles Zerah, 05/29/2007
- Re: [abinit-forum] abinip execution problems, Rajdeep Saha, 05/29/2007
- Re: [abinit-forum] abinip execution problems, Gilles Zerah, 05/29/2007
- Re: [abinit-forum] abinip execution problems, Gilles Zerah, 05/29/2007
- Re: [abinit-forum] abinip execution problems, Anglade Pierre-Matthieu, 05/29/2007
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