I was unable to debug previous issue , so i decided to start afresh,
& rebuild my binary (fresh compilation) again ,
Now i am unable to run my application,
with mpirun , the following error shows up,
Code: Select all
[puneet@systemcuda bin]$ mpirun -np 4 ./abinit < tmbt_1.files
ABINIT
Give name for formatted input file:
tmbt_1.in
Give name for formatted output file:
tmbt_1.out
Give root name for generic input files:
tmbt_1i
Give root name for generic output files:
tmbt_1o
Give root name for generic temporary files:
tmbt_1t
--- !WARNING
message: |
Finds that output file tmbt_1.out
already exists.
src_file: isfile.F90
src_line: 120
...
new name assigned:tmbt_1.out
--- !WARNING
message: |
Finds that output file tmbt_1.out
already exists.
src_file: isfile.F90
src_line: 120
...
new name assigned:tmbt_1.outA
--- !WARNING
message: |
Finds that output file tmbt_1.outA
already exists.
src_file: isfile.F90
src_line: 120
...
new name assigned:tmbt_1.outB
--- !WARNING
message: |
Finds that output file tmbt_1.outB
already exists.
src_file: isfile.F90
src_line: 120
...
new name assigned:tmbt_1.outC
.Version 7.10.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu4.4 computer)
.Copyright (C) 1998-2014 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 28 Apr 2015.
- ( at 18h38 )
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 7.10.4
Build target : x86_64_linux_gnu4.4
Build date : 20150428
=== Compiler Suite ===
C compiler : gnu4.4
C++ compiler : gnu4.4
Fortran compiler : gnu4.4
CFLAGS : -g -O2 -mtune=native -march=native
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -g -ffree-line-length-none -fopenmp
FC_LDFLAGS :
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon
=== Multicore ===
Parallel build : yes
Parallel I/O : yes
openMP support : yes
GPU support : yes
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc+atompaw+wannier90
FFT flavor : fftw3
LINALG flavor : netlib
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none
=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : yes
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -mtune=native -march=native
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:
CC_GNU CXX_GNU FC_GNU
HAVE_DFT_ATOMPAW HAVE_DFT_LIBXC HAVE_DFT_LIBXC_GET_NUMBER
HAVE_DFT_WANNIER90 HAVE_FC_ALLOCATABLE_DT... HAVE_FC_COMMAND_ARGUMENT
HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH
HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_INT_QUAD
HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_LONG_LINES
HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED
HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FFT
HAVE_FFT_FFTW3 HAVE_FFT_MPI HAVE_FFT_SERIAL
HAVE_FORTRAN2003 HAVE_GPU HAVE_GPU_CUDA
HAVE_GPU_CUDA_DP HAVE_GPU_SERIAL HAVE_GW_DPC
HAVE_LIBPAW_ABINIT HAVE_LINALG HAVE_LINALG_MPI
HAVE_LINALG_SERIAL HAVE_MPI HAVE_MPI2
HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV
HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NUMPY
HAVE_OMP_COLLAPSE HAVE_OPENMP HAVE_OS_LINUX
HAVE_TIMER HAVE_TIMER_ABINIT HAVE_TIMER_MPI
HAVE_TIMER_SERIAL USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> tmbt_1.in
- output file -> tmbt_1.outC
- root for input files -> tmbt_1i
- root for output files -> tmbt_1o
-instrng : 79 lines of input have been read from file tmbt_1.in
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is 14si.pspnc
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is 8o.pspnc
read the values zionpsp= 4.0 , pspcod= 1 , lmax= 2
nproj = 1 1 0 0
nprojso = 0 0 0
read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1
nproj = 1 0 0 0
nprojso = 0 0 0
inpspheads: deduce mpsang = 3, n1xccc =2501.
invars1m : enter jdtset=1
invars1 : treat image number 1
symlatt : the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
symlatt : the Bravais lattice is hP (primitive hexagonal)
symlatt : the Bravais lattice is hP (primitive hexagonal)
symspgr : spgroup= 154 P3_2 2 1 (=D3^6)
Simple Lattice Grid
invars1m : enter jdtset=2
invars1 : treat image number 1
symlatt : the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
symlatt : the Bravais lattice is hP (primitive hexagonal)
symlatt : the Bravais lattice is hP (primitive hexagonal)
symspgr : spgroup= 154 P3_2 2 1 (=D3^6)
Simple Lattice Grid
Simple Lattice Grid
dtset%nelect= 48.000000000000000
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00
Simple Lattice Grid
dtset%nelect= 48.000000000000000
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
npfft, npband, npspinor and npkpt: 1 1 1 4
--- !WARNING
message: |
nkpt*nsppol (9) is not a multiple of nproc_kpt (4)
The k-point parallelisation is not efficient.
src_file: distrb2.F90
src_line: 113
...
mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt
mpi_setup: With nkpt_me=3 and mkmem = 9, ground state wf handled in core.
Resetting mkmem to nkpt_me to save memory space.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
mpi_setup: With nkpt_me=3 and mkqmem = 9, ground state wf handled in core.
Resetting mkqmem to nkpt_me to save memory space.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
mpi_setup: With nkpt_me=3 and mk1mem = 9, ground state wf handled in core.
Resetting mk1mem to nkpt_me to save memory space.
For input ecut= 2.400000E+01 best grid ngfft= 45 45 48
max ecut= 2.724975E+01
==== FFT mesh ====
FFT mesh divisions ........................ 45 45 48
Augmented FFT divisions ................... 45 45 48
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 4304
npfft, npband, npspinor and npkpt: 1 1 1 4
--- !WARNING
message: |
nkpt*nsppol (9) is not a multiple of nproc_kpt (4)
The k-point parallelisation is not efficient.
src_file: distrb2.F90
src_line: 113
...
mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt
mpi_setup: With nkpt_me=3 and mkmem = 9, ground state wf handled in core.
Resetting mkmem to nkpt_me to save memory space.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
mpi_setup: With nkpt_me=3 and mkqmem = 9, ground state wf handled in core.
Resetting mkqmem to nkpt_me to save memory space.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
mpi_setup: With nkpt_me=3 and mk1mem = 9, ground state wf handled in core.
Resetting mk1mem to nkpt_me to save memory space.
For input ecut= 2.400000E+01 best grid ngfft= 45 45 48
max ecut= 2.724975E+01
==== FFT mesh ====
FFT mesh divisions ........................ 45 45 48
Augmented FFT divisions ................... 45 45 48
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 4304
DATASET 1 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
_ lmnmax = 4 lnmax = 2 mband = 28 mffmem = 1
P mgfft = 48 mkmem = 3 mpssoang= 3 mpw = 4304
mqgrid = 3001 natom = 9 nfft = 97200 nkpt = 9
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 36.242 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 16.552 Mbytes ; DEN or POT disk file : 0.744 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 11.8672 MBytes.
memana : allocated an array of 11.867 Mbytes, for testing purposes.
memana : allocated 36.242 Mbytes, for testing purposes.
The job will continue.
DATASET 2 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 xclevel = 1
_ lmnmax = 4 lnmax = 2 mband = 160 mffmem = 1
P mgfft = 48 mkmem = 3 mpssoang= 3 mpw = 4304
mqgrid = 3001 natom = 9 nfft = 97200 nkpt = 9
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 51.365 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 94.572 Mbytes ; DEN or POT disk file : 0.744 Mbytes.
================================================================================
Biggest array : cg(disk), with 31.5254 MBytes.
memana : allocated an array of 31.525 Mbytes, for testing purposes.
memana : allocated 51.365 Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 20
-
-outvars: echo values of preprocessed input variables --------
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
diemac 4.00000000E+00
ecut 2.40000000E+01 Hartree
- fftalg 312
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk 1 0 1 0 0 0 0 0 0
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
2.50000000E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
2.50000000E-01 2.50000000E-01 3.33333333E-01
kptrlatt 4 0 0 0 4 0 0 0 3
kptrlen 3.06398116E+01
kssform1 1
kssform2 3
P mkmem 3
natom 9
nband1 28
nband2 160
nbandkss1 0
nbandkss2 150
nbdbuf1 0
nbdbuf2 10
ndtset 2
ngfft 45 45 48
nkpt 9
nstep 200
nsym 6
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
typat 1 1 1 2 2 2 2 2 2
- useylm 1
- use_gpu_cuda 1
wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
0.12500 0.12500 0.25000
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 0.0000000000E+00 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 0.0000000000E+00 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
Checking if input is consistent with KSS generation
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Largest representable number: 0.17976931+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1
==== OpenMP parallelism is ON ====
- Max_threads: 20
- Num_threads: 20
- Num_procs: 20
- Dynamic: F
- Nested: F
==== Using MPI-2 specifications ====
MPI-IO support is ON
xmpi_tag_ub ................ 536870911
xmpi_bsize_ch .............. 1
xmpi_bsize_int ............. 4
xmpi_bsize_sp .............. 4
xmpi_bsize_dp .............. 8
xmpi_bsize_spc ............. 8
xmpi_bsize_dpc ............. 16
xmpio_bsize_frm ............ 4
xmpi_address_kind .......... 8
xmpi_offset_kind ........... 8
MPI_WTICK .................. 9.99999999999999955E-007
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 3
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 25137 RUNNING AT systemcuda
= EXIT CODE: 13
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
[puneet@systemcuda bin]$ Also i tried running abinit serially, but again i am facing error!!
Code: Select all
[puneet@systemcuda bin]$ ./abinit < tmbt_1.files
ABINIT
Give name for formatted input file:
tmbt_1.in
Give name for formatted output file:
tmbt_1.out
Give root name for generic input files:
tmbt_1i
Give root name for generic output files:
tmbt_1o
Give root name for generic temporary files:
tmbt_1t
--- !WARNING
message: |
Finds that output file tmbt_1.out
already exists.
src_file: isfile.F90
src_line: 120
...
new name assigned:tmbt_1.out
--- !WARNING
message: |
Finds that output file tmbt_1.out
already exists.
src_file: isfile.F90
src_line: 120
...
new name assigned:tmbt_1.outA
--- !WARNING
message: |
Finds that output file tmbt_1.outA
already exists.
src_file: isfile.F90
src_line: 120
...
new name assigned:tmbt_1.outB
.Version 7.10.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu4.4 computer)
.Copyright (C) 1998-2014 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 28 Apr 2015.
- ( at 18h34 )
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 7.10.4
Build target : x86_64_linux_gnu4.4
Build date : 20150428
=== Compiler Suite ===
C compiler : gnu4.4
C++ compiler : gnu4.4
Fortran compiler : gnu4.4
CFLAGS : -g -O2 -mtune=native -march=native
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -g -ffree-line-length-none -fopenmp
FC_LDFLAGS :
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon
=== Multicore ===
Parallel build : yes
Parallel I/O : yes
openMP support : yes
GPU support : yes
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc+atompaw+wannier90
FFT flavor : fftw3
LINALG flavor : netlib
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none
=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : yes
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -mtune=native -march=native
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:
CC_GNU CXX_GNU FC_GNU
HAVE_DFT_ATOMPAW HAVE_DFT_LIBXC HAVE_DFT_LIBXC_GET_NUMBER
HAVE_DFT_WANNIER90 HAVE_FC_ALLOCATABLE_DT... HAVE_FC_COMMAND_ARGUMENT
HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH
HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_INT_QUAD
HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_LONG_LINES
HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED
HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FFT
HAVE_FFT_FFTW3 HAVE_FFT_MPI HAVE_FFT_SERIAL
HAVE_FORTRAN2003 HAVE_GPU HAVE_GPU_CUDA
HAVE_GPU_CUDA_DP HAVE_GPU_SERIAL HAVE_GW_DPC
HAVE_LIBPAW_ABINIT HAVE_LINALG HAVE_LINALG_MPI
HAVE_LINALG_SERIAL HAVE_MPI HAVE_MPI2
HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV
HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NUMPY
HAVE_OMP_COLLAPSE HAVE_OPENMP HAVE_OS_LINUX
HAVE_TIMER HAVE_TIMER_ABINIT HAVE_TIMER_MPI
HAVE_TIMER_SERIAL USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> tmbt_1.in
- output file -> tmbt_1.outB
- root for input files -> tmbt_1i
- root for output files -> tmbt_1o
-instrng : 79 lines of input have been read from file tmbt_1.in
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is 14si.pspnc
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is 8o.pspnc
read the values zionpsp= 4.0 , pspcod= 1 , lmax= 2
nproj = 1 1 0 0
nprojso = 0 0 0
read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1
nproj = 1 0 0 0
nprojso = 0 0 0
inpspheads: deduce mpsang = 3, n1xccc =2501.
invars1m : enter jdtset=1
invars1 : treat image number 1
symlatt : the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
symlatt : the Bravais lattice is hP (primitive hexagonal)
symlatt : the Bravais lattice is hP (primitive hexagonal)
symspgr : spgroup= 154 P3_2 2 1 (=D3^6)
Simple Lattice Grid
invars1m : enter jdtset=2
invars1 : treat image number 1
symlatt : the Bravais lattice is hP (primitive hexagonal)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
symlatt : the Bravais lattice is hP (primitive hexagonal)
symlatt : the Bravais lattice is hP (primitive hexagonal)
symspgr : spgroup= 154 P3_2 2 1 (=D3^6)
Simple Lattice Grid
Simple Lattice Grid
dtset%nelect= 48.000000000000000
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00
Simple Lattice Grid
dtset%nelect= 48.000000000000000
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt
mpi_setup: With nkpt_me=9 and mkmem = 9, ground state wf handled in core.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
mpi_setup: With nkpt_me=9 and mkqmem = 9, ground state wf handled in core.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
mpi_setup: With nkpt_me=9 and mk1mem = 9, ground state wf handled in core.
For input ecut= 2.400000E+01 best grid ngfft= 45 45 48
max ecut= 2.724975E+01
==== FFT mesh ====
FFT mesh divisions ........................ 45 45 48
Augmented FFT divisions ................... 45 45 48
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 4304
mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt
mpi_setup: With nkpt_me=9 and mkmem = 9, ground state wf handled in core.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
mpi_setup: With nkpt_me=9 and mkqmem = 9, ground state wf handled in core.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
mpi_setup: With nkpt_me=9 and mk1mem = 9, ground state wf handled in core.
For input ecut= 2.400000E+01 best grid ngfft= 45 45 48
max ecut= 2.724975E+01
==== FFT mesh ====
FFT mesh divisions ........................ 45 45 48
Augmented FFT divisions ................... 45 45 48
FFT algorithm ............................. 312
FFT cache size ............................ 16
getmpw: optimal value of mpw= 4304
DATASET 1 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
_ lmnmax = 4 lnmax = 2 mband = 28 mffmem = 1
P mgfft = 48 mkmem = 9 mpssoang= 3 mpw = 4304
mqgrid = 3001 natom = 9 nfft = 97200 nkpt = 9
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 49.344 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 16.552 Mbytes ; DEN or POT disk file : 0.744 Mbytes.
================================================================================
Biggest array : cg(disk), with 16.5518 MBytes.
memana : allocated an array of 16.552 Mbytes, for testing purposes.
memana : allocated 49.344 Mbytes, for testing purposes.
The job will continue.
DATASET 2 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 xclevel = 1
_ lmnmax = 4 lnmax = 2 mband = 160 mffmem = 1
P mgfft = 48 mkmem = 9 mpssoang= 3 mpw = 4304
mqgrid = 3001 natom = 9 nfft = 97200 nkpt = 9
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 116.481 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 94.572 Mbytes ; DEN or POT disk file : 0.744 Mbytes.
================================================================================
Biggest array : cg(disk), with 94.5723 MBytes.
memana : allocated an array of 94.572 Mbytes, for testing purposes.
memana : allocated 116.481 Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 20
-
-outvars: echo values of preprocessed input variables --------
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
diemac 4.00000000E+00
ecut 2.40000000E+01 Hartree
- fftalg 312
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk 1 0 1 0 0 0 0 0 0
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
2.50000000E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
2.50000000E-01 2.50000000E-01 3.33333333E-01
kptrlatt 4 0 0 0 4 0 0 0 3
kptrlen 3.06398116E+01
kssform1 1
kssform2 3
P mkmem 9
natom 9
nband1 28
nband2 160
nbandkss1 0
nbandkss2 150
nbdbuf1 0
nbdbuf2 10
ndtset 2
ngfft 45 45 48
nkpt 9
nstep 200
nsym 6
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
typat 1 1 1 2 2 2 2 2 2
- useylm 1
- use_gpu_cuda 1
wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
0.12500 0.12500 0.25000
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 0.0000000000E+00 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 0.0000000000E+00 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
Checking if input is consistent with KSS generation
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Largest representable number: 0.17976931+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1
==== OpenMP parallelism is ON ====
- Max_threads: 20
- Num_threads: 20
- Num_procs: 20
- Dynamic: F
- Nested: F
==== Using MPI-2 specifications ====
MPI-IO support is ON
xmpi_tag_ub ................ 536870911
xmpi_bsize_ch .............. 1
xmpi_bsize_int ............. 4
xmpi_bsize_sp .............. 4
xmpi_bsize_dp .............. 8
xmpi_bsize_spc ............. 8
xmpi_bsize_dpc ............. 16
xmpio_bsize_frm ............ 4
xmpi_address_kind .......... 8
xmpi_offset_kind ........... 8
MPI_WTICK .................. 9.99999999999999955E-007
Unable to initialize a Cuda context: unknown error
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application called MPI_Abort(MPI_COMM_WORLD, 13) - process 0
I initially guessed i had unsetted some enviroment variable of MPI (as all error contain MPI Abort statement).
To ensure that my MPI environment is correct,I tried compiling a hello world MPI program & Program runs fine,
so i guess error is abinit specific.
Any help/hint will be very useful in this regard.
Eagerly awaiting your replies,
Regards
Puneet
