Dear Barry,
If you let me intervene a little bit; how did you(?) compile the code?
Some (most?) recent Intel compiler suites are known to be very buggy,
gcc/gfortran is much more reliable. Did you try first to create a serial
executable, should your MPI have an issue?
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Fri, 26 May 2017, Barry Moore wrote:
Basically, you aren't worried that the tests I mention would give different
results, or non-convergence,
on differing number of cores or when running multiple times. If that is the
case, I won't worry either
but as a non-user these "tests" are very misleading.
- Barry
On Fri, May 26, 2017 at 1:24 PM, Paolo Giannozzi <[email protected]> wrote:
They are not "failing", they almost invariably give tiny differences that
are almost always
irrelevant.
Paolo
On Fri, May 26, 2017 at 6:58 PM, Barry Moore <[email protected]> wrote:
Paolo,
I am hopeful someone can help me understand these failures. Are these tests
expected to fail
in parallel?
- Barry
On Tue, May 23, 2017 at 9:26 AM, Barry Moore <[email protected]> wrote:
Paolo,
pw_b3lyp
b3lyp-O
pw_dft
dft8
pw_noncolin
noncolin
noncolin-constrain_atomic
noncolin-constrain_total
pw_relax
relax-bfgs_ndim3
pw_pawatom
paw-vcbfgs
pw_vdw
vdw-d
vdw1
vdw2
vdw5
vdw6
pw_xdm
xdm
Above is a list of tests which look like convergence problems. I grabbed
b3lyp-O.in
and ran this numerous times with different settings (conv_thr and
electron_maxstep),
different numbers of processors (1-8), and larger cutoffs (doubled ecutwfc and
ecutfock). I get a different result every time AND on some numbers of
processors the
SCF doesn't converge... I also noticed that the oxygen atom is slightly offset
from
center and moving it to the origin helps (the convergence issues on differing
processors remains). I was hoping if you could comment on these tests too.
- Barry
On Mon, May 15, 2017 at 3:10 PM, Paolo Giannozzi <[email protected]> wrote:
On Mon, May 15, 2017 at 8:16 PM, Barry Moore <[email protected]> wrote:
> Thank you. Is there any documentation where I can quickly see which
tests
> this issue would creep in?
no, it's quite unpredictable
> I will check the other failing tests with better conv_thr.
you will need to re-run reference output as well
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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--
Barry E Moore II, PhD
E-mail: [email protected]
Assistant Research Professor
Center for Simulation and Modeling
University of Pittsburgh
Pittsburgh, PA 15260
--
Barry E Moore II, PhD
E-mail: [email protected]
Assistant Research Professor
Center for Simulation and Modeling
University of Pittsburgh
Pittsburgh, PA 15260
_______________________________________________
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[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
--
Barry E Moore II, PhD
E-mail: [email protected]
Assistant Research Professor
Center for Simulation and Modeling
University of Pittsburgh
Pittsburgh, PA 15260
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