Different calculation results for different systems  [SOLVED]

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cgs12
Posts: 16
Joined: Thu Apr 27, 2017 6:27 pm

Different calculation results for different systems

Post by cgs12 » Mon Jan 14, 2019 8:20 pm

Hi,

I am using Abinit on both the computing clusters and my own desktop and they give vastly different results. An example of the output files from both systems using the same input is attached for your reference. Note that in hpc.out, the total energy jumps from one value to another very different value moving from one structural relaxation cycle to another, while in ubuntu.ac, the results are stable. I would like to understand the source of the problem, e.g. if I should change the way I configure Abinit in the computing cluster , or if the problem exists with the computing cluster itself like memory issue etc...

I compiled Abinit 8.10.1 on both systems and have tested them using tests/runtests.py without error. Here is the configuration file for the computing cluster that I used:

CC="mpicc"
CXX="mpic++"
FC="mpif90"

enable_mpi="yes"
enable_mpi_io="yes"
with_mpi_prefix=${OPENMPI_HOME}

with_dft_flavor="libxc"

with_trio_flavor="netcdf"
with_netcdf_incs="-I/central/software/netcdf-fortran/4.4.4/include -I/central/software/hdf5/1.10.1-ompi300/include"
with_netcdf_libs="-L/central/software/netcdf-fortran/4.4.4/lib -lnetcdff -L/central/software/hdf5/1.10.1-ompi300/lib -lhdf5_hl -lhdf5"

with_fft_flavor="fftw3"
with_fft_incs="-I/central/software/FFTW/3.3.7/include"
with_fft_libs="-L/central/software/FFTW/3.3.7/lib -lfftw3 -lfftw3f"

Thanks so much for your attention!
Attachments
hpc.out
Output file from high performance computing
(115.61 KiB) Downloaded 234 times
ubuntu.out
Output file from Ubuntu Desktop
(118.85 KiB) Downloaded 222 times

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Different calculation results for different systems

Post by ebousquet » Mon Jan 28, 2019 11:33 am

Dear cgs12,
Could your question related to this post:
https://forum.abinit.org/viewtopic.php?f=3&t=3391&p=10358&hilit=avx#p10358
?
Eric

cgs12
Posts: 16
Joined: Thu Apr 27, 2017 6:27 pm

Re: Different calculation results for different systems  [SOLVED]

Post by cgs12 » Fri Feb 01, 2019 11:06 pm

The problem faced sounds very similar. I will try it out. Thanks!

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