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!
Different calculation results for different systems [SOLVED]
Moderators: fgoudreault, mcote
Forum rules
Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit 8 builds.
For a video explanation on how to build Abinit 7.x for Linux, please go to: http://www.youtube.com/watch?v=DppLQ-KQA68.
IMPORTANT: when an answer solves your problem, please check the little green V-like button on its upper-right corner to accept it.
Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit 8 builds.
For a video explanation on how to build Abinit 7.x for Linux, please go to: http://www.youtube.com/watch?v=DppLQ-KQA68.
IMPORTANT: when an answer solves your problem, please check the little green V-like button on its upper-right corner to accept it.
Different calculation results for different systems
- Attachments
-
hpc.out
- Output file from high performance computing
- (115.61 KiB) Downloaded 276 times
-
ubuntu.out
- Output file from Ubuntu Desktop
- (118.85 KiB) Downloaded 253 times
Re: Different calculation results for different systems
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
Could your question related to this post:
https://forum.abinit.org/viewtopic.php?f=3&t=3391&p=10358&hilit=avx#p10358
?
Eric
Re: Different calculation results for different systems [SOLVED]
The problem faced sounds very similar. I will try it out. Thanks!