Abinit 6.8.2 elphon5 case fails
Posted: Fri Oct 07, 2011 8:37 am
Hi
I've set up Abinit 6.8.2 on my ubuntu 10.04 64bit system with MPI and CUDA enabled. It compiles and builds without errors, also almost all internal tests (make tests_acc) and (make tests_paral) run successful. Just one fails:
If I look at the out file and compare with the reference file, there appears a significant difference the first time at these value: (<,> indicate the diff of course...)
As I'm a system administrator I have very little understanding of the simulation itself. So I'd really appreciate any hint.
Is this significant? What's going wrong? ...
I checked the "Known_problem" file for anything similar, but there was nothing.
If this is the wrong section of the forum, please tell me as well, however I figured elphon is a DFT method, so I put it here.
Thanks a lot for your time and help
Philipp
I've set up Abinit 6.8.2 on my ubuntu 10.04 64bit system with MPI and CUDA enabled. It compiles and builds without errors, also almost all internal tests (make tests_acc) and (make tests_paral) run successful. Just one fails:
Code: Select all
./tutorespfn/tmp-test_Linux_20111004/report:
Case_elphon_5 failed (too large absolute error : 0.143740000000001 , accepted 2.0e-4 )If I look at the out file and compare with the reference file, there appears a significant difference the first time at these value: (<,> indicate the diff of course...)
Code: Select all
Output of the linewidths for the first point of each segment. Linewidths are given in Hartree.
Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
< 1 0.000000E+00 3.812308E-22 0.000000E+00
< 2 0.000000E+00 -6.022120E-23 0.000000E+00
< 3 0.000000E+00 4.213812E-22 0.000000E+00
---
> 1 0.000000E+00 -1.123744E-21 0.000000E+00
> 2 0.000000E+00 -1.163635E-21 0.000000E+00
> 3 0.000000E+00 -1.384445E-21 0.000000E+00
As I'm a system administrator I have very little understanding of the simulation itself. So I'd really appreciate any hint.
Is this significant? What's going wrong? ...
I checked the "Known_problem" file for anything similar, but there was nothing.
If this is the wrong section of the forum, please tell me as well, however I figured elphon is a DFT method, so I put it here.
Thanks a lot for your time and help
Philipp