ABINIT Discussion Forums

hello:
RT, with the Version 7.10.4 of ABINIT, use 24 core can run correctly while 48 not, when one do the calculation along the tutorials: lesson on polarization and finite electric field, Part-0. Ground-state properties of AlAs and general parameters. The log file gives no information after the sentence:chkinp: Checking input parameters for consistency.
I wanna know who gives me such a nightmare for nearly 2 days!

which input file is causing problems, and what are the details of your build (compiler, version, linear algebra and fft libraries, mpi)? BTW nobody is "giving you nightmares", this is an open source project that is done by many people in collaboration and given away for free to the community (you're welcome).

hello:
It's just a humor and I hope you do not mind at it. BTW, if so i am very sorry for you!
The output details are attached below, please chek it, thanks.
Bestwishes
-----------------------------------------
=== Compiler Suite ===
C compiler : intel11.1
C++ compiler : gnu11.1
Fortran compiler : intel11.1
CFLAGS : -g -O2 -vec-report0
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon

=== Multicore ===
Parallel build : yes
Parallel I/O : auto
openMP support : no
GPU support : no

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : none
FFT flavor : none
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none

=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : no

Hi,

You can't use ifort 11.x to compile abinit 7.x

for intel compilers, only these versions are supported : >= 12.1.7, >= 13.1.3, >= 14.0.4, == 15.0.3.187

regards

jmb

Dear Prof.
Now I need to use gcc compilers, do you know which version should be better?
Bestwishes

jbeuken wrote:Hi,

You can't use ifort 11.x to compile abinit 7.x

for intel compilers, only these versions are supported : >= 12.1.7, >= 13.1.3, >= 14.0.4, == 15.0.3.187

regards

jmb

Dear Prof.
I'm sorry for trouble you again.
Do you know which version of abinit can compile with ifort 11.x?
Bestwishes

jbeuken wrote:Hi,

You can't use ifort 11.x to compile abinit 7.x

for intel compilers, only these versions are supported : >= 12.1.7, >= 13.1.3, >= 14.0.4, == 15.0.3.187

regards

jmb

I think that the last version abinit compatible with intel 11 is 7.6

http://www.abinit.org/downloads/packages/7-6.4

regards

jmb

Hi,
compile abinit 7.6.4 with intel 11.1 and it still can't work smoothly.
The configuration command is attached below:
./configure --enable-mpi --with-mpi-prefix=/opt/apps/intel11_1/mvapich2/1.6/ FC=mpif90 --prefix=/home1/03646/onionbit/software/764abinit/abinit-7.6.4/build CC="icc" CXX="icpc" --enable-64bit-flags

The env is like this:

=== Build Information ===
Version : 7.6.4
Build target : x86_64_linux_intel11.1
Build date : 20150912

=== Compiler Suite ===
C compiler : intel11.1
CFLAGS : -g -O2 -vec-report0
C++ compiler : gnu11.1
CXXFLAGS : -m64 -g -O2 -mtune=native -march=native
Fortran compiler : intel11.1
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon

=== Multicore ===
Parallel build : yes
Parallel I/O : auto
Time tracing : no
openMP support : no
GPU support : no

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : none
FFT flavor : none
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none

=== Experimental features ===
Bindings : no
Exports : no

The error information is like this:

--- !WARNING
message: |
Restart of self-consistent calculation need translated wavefunctions.
src_file: Subroutine Unknown
src_line: 0
...

Indeed, critical differences between current calculation and
restart file have been detected in:
* the number, position, or weight of k-points
* the format of wavefunctions (istwfk)
================================================================================
-inwffil : will read wavefunctions from disk file trf2_xo_DS1_WFK
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
abinit 00000000014D204E Unknown Unknown Unknown
abinit 00000000013D8A20 Unknown Unknown Unknown
abinit 0000000000566AD8 Unknown Unknown Unknown
abinit 00000000004D0C56 Unknown Unknown Unknown

Then i use a little CPU per core (change 12/core to 8/core) and the error like this:

--- !BUG
message: |
The second dimension of the FFT grid, ngfft(2), should be a multiple of the number of processors for the FFT, nproc_fft. However, ngfft(2)= 20 and nproc_fft= 3
src_file: Subroutine Unknown
src_line: 0
...


leave_new : decision taken to exit ...
calling XMPI_ABORT...
MPI_ERROR_STRING: Unknown error. Please file a bug report.
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 7
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 6
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 5
MPI process (rank: 6) terminated unexpectedly on c309-302.ls4.tacc.utexas.edu
Exit code -5 signaled from c309-302
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
libmpich.so.1.2 00002B7056EE2F5D Unknown Unknown Unknown

do you know how to fix it ?

Bestwishes.

jbeuken wrote:I think that the last version abinit compatible with intel 11 is 7.6

http://www.abinit.org/downloads/packages/7-6.4

regards

jmb

Hi,

first of all, the right command for mpi configuration is :



but , you can start with a serial version :



regards

jmb

Hi,
Change to the abinit 7.0.5 and it seems work well. But abinit 7.2.2can not work well.

Bestwishes

jbeuken wrote:Hi,

first of all, the right command for mpi configuration is :

Code: Select all

./configure --enable-mpi --with-mpi-prefix=/opt/apps/intel11_1/mvapich2/1.6/  --prefix=/home1/03646/onionbit/software/764abinit/abinit-7.6.4/build  --enable-64bit-flags

but , you can start with a serial version :

Code: Select all

./configure --disable-mpi FC="ifort" CC="icc" CXX="icpc" --enable-64bit-flags 

regards

jmb