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Convergence and time-consuming issues of large-scale calculations
Date: 2018/03/28 11:10
Name: xmzhang   <>

Dear OpenMX developers and users:
According to your suggestion, I have already installed the ScaLAPACK version of openmx.This is my makefile:
CC = mpicc -O3 -Dscalapack -ffast-math -fopenmp -I/opt/intel/composer_xe_2015.1.133/mkl/include/fftw -I /opt/intel/composer_xe_2015.1.133/mkl/include/
FC = mpif90 -O3 -ffast-math -fopenmp -I/opt/intel/composer_xe_2015.1.133/mkl/include/
LIB= -L/home/ISSP2/xmzhang/software/fftw-3.3.4/lib -lfftw3 -L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64 -liomp5 -L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lgfortran
Then I have a test with a system of 700 atoms,I found it could run 63 SCFs with 28 CPUs and then it was killed. This is the error:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9).
As for non-ScaLAPACK version, the process was killed immediately and 1 SCF was not running(700 atoms, 28 CPUs). The error is the same as ScaLAPACK version's.
I think if there is a shortage of memory, it should be that 1 SCF is not running and is killed immediately instead of that is killed after running 63 SCFs. I want to consult what caused this error? How can I solve it?

Thank you!
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Re: Convergence and time-consuming issues of large-scale calculations ( No.1 )
Date: 2018/03/28 12:52
Name: T. Ozaki


Calculations of DOS and band dispersion require more computational memory.
So, I wonder that the segmentation fault you encountered is caused by such a calculation.
Could you show us more information showing the place where the segmentation fault happened?

To make use of more memory, you can specify the number of MPI processes per node (or cpu)
when you submit a job. By specifying a less number of MPI processes, a memory size per MPI process
can be increased, which may resolve the segmentation fault. If this does not work, please use
more nodes with more memory.


Re: Convergence and time-consuming issues of large-scale calculations ( No.2 )
Date: 2018/04/02 15:50
Name: xmzhang  <>

Thank you very much! According to your suggestion, our problem is solved.

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