[Pw_forum] Ab-initio MD calculations wont stop after reaching nstep

Hooman Yaghoobnejad Asl hynr8 at mst.edu
Sat Jun 11 20:52:46 CEST 2016


Greetings,

I've started an AIMD calculation (e.g. using pw.x and not cp.x) and set the
total number of steps to 2000 in the $control Namelist. However the
calculation wont stop after reaching the nstep limit. Can anyone please
provide a reason for that? any help is greatly appreciated. a copy of the
input and the summary of steps are attached. I'm using PWSCF v.5.2.0.

P.S. I had to restart the run three times to continue from the interrupted
previous runs.
-- 

*Hooman Yaghoobnejad*

*Ph.D. Department of Chemistry*

*Missouri University of Science and Technology*

*Rolla, MO 65401*
*USA*
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     Entering Dynamics:    iteration =     1
                           time      =   0.0010 pico-seconds
--

     Entering Dynamics:    iteration =     2
                           time      =   0.0019 pico-seconds
--

     Entering Dynamics:    iteration =     3
                           time      =   0.0029 pico-seconds
--

     Entering Dynamics:    iteration =     4
                           time      =   0.0039 pico-seconds
--

     Entering Dynamics:    iteration =     5
                           time      =   0.0048 pico-seconds
--

     Entering Dynamics:    iteration =     6
                           time      =   0.0058 pico-seconds
--

     Entering Dynamics:    iteration =     7
                           time      =   0.0068 pico-seconds
--

     Entering Dynamics:    iteration =     8
                           time      =   0.0077 pico-seconds
--

     Entering Dynamics:    iteration =     9
                           time      =   0.0087 pico-seconds
--

     Entering Dynamics:    iteration =    10
                           time      =   0.0097 pico-seconds
--

.
.
.
.
.
.
.
.
.
.
.
.

     Entering Dynamics:    iteration =  1985
                           time      =   1.9206 pico-seconds
--

     Entering Dynamics:    iteration =  1986
                           time      =   1.9216 pico-seconds
--

     Entering Dynamics:    iteration =  1987
                           time      =   1.9225 pico-seconds
--

     Entering Dynamics:    iteration =  1988
                           time      =   1.9235 pico-seconds
--

     Entering Dynamics:    iteration =  1989
                           time      =   1.9245 pico-seconds
--

     Entering Dynamics:    iteration =  1990
                           time      =   1.9254 pico-seconds
--

     Entering Dynamics:    iteration =  1991
                           time      =   1.9264 pico-seconds
--

     Entering Dynamics:    iteration =  1992
                           time      =   1.9274 pico-seconds
--

     Entering Dynamics:    iteration =  1993
                           time      =   1.9283 pico-seconds
--

     Entering Dynamics:    iteration =  1994
                           time      =   1.9293 pico-seconds
--

     Entering Dynamics:    iteration =  1995
                           time      =   1.9303 pico-seconds
--

     Entering Dynamics:    iteration =  1996
                           time      =   1.9312 pico-seconds
--

     Entering Dynamics:    iteration =  1997
                           time      =   1.9322 pico-seconds
--

     Entering Dynamics:    iteration =  1998
                           time      =   1.9332 pico-seconds
--

     Entering Dynamics:    iteration =  1999
                           time      =   1.9341 pico-seconds
--

     Entering Dynamics:    iteration =  2000
                           time      =   1.9351 pico-seconds
--

     Entering Dynamics:    iteration =  2001
                           time      =   1.9361 pico-seconds
--

     Entering Dynamics:    iteration =  2002
                           time      =   1.9370 pico-seconds
--

     Entering Dynamics:    iteration =  2003
                           time      =   1.9380 pico-seconds
--

     Entering Dynamics:    iteration =  2004
                           time      =   1.9390 pico-seconds
--

     Entering Dynamics:    iteration =  2005
                           time      =   1.9399 pico-seconds
--

     Entering Dynamics:    iteration =  2006
                           time      =   1.9409 pico-seconds
--

     Entering Dynamics:    iteration =  2007
                           time      =   1.9419 pico-seconds
--

     Entering Dynamics:    iteration =  2008
                           time      =   1.9428 pico-seconds
--

     Entering Dynamics:    iteration =  2009
                           time      =   1.9438 pico-seconds
--

     Entering Dynamics:    iteration =  2010
                           time      =   1.9448 pico-seconds
--

     Entering Dynamics:    iteration =  2011
                           time      =   1.9458 pico-seconds
--

     Entering Dynamics:    iteration =  2012
                           time      =   1.9467 pico-seconds
--

     Entering Dynamics:    iteration =  2013
                           time      =   1.9477 pico-seconds
--

     Entering Dynamics:    iteration =  2014
                           time      =   1.9487 pico-seconds
--

     Entering Dynamics:    iteration =  2015
                           time      =   1.9496 pico-seconds
--

     Entering Dynamics:    iteration =  2016
                           time      =   1.9506 pico-seconds
--

     Entering Dynamics:    iteration =  2017
                           time      =   1.9516 pico-seconds
--

     Entering Dynamics:    iteration =  2018
                           time      =   1.9525 pico-seconds
--

     Entering Dynamics:    iteration =  2019
                           time      =   1.9535 pico-seconds
--

     Entering Dynamics:    iteration =  2020
                           time      =   1.9545 pico-seconds
--

     Entering Dynamics:    iteration =  2021
                           time      =   1.9554 pico-seconds
--

     Entering Dynamics:    iteration =  2022
                           time      =   1.9564 pico-seconds
--

     Entering Dynamics:    iteration =  2023
                           time      =   1.9574 pico-seconds
--

     Entering Dynamics:    iteration =  2024
                           time      =   1.9583 pico-seconds
--

     Entering Dynamics:    iteration =  2025
                           time      =   1.9593 pico-seconds
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