restarting NEB calculations.

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Thu Sep 26 13:31:06 CEST 2013


Dear all,

I know that question has been asked before but I could not find the answer to 
it so I am posting it again.

How do I restart a NEB calculation? 

I tried it that way here:

! Possibly restart (if explicitly requested)
@IF 1
&EXT_RESTART ON
  RESTART_DEFAULT F
  RESTART_FILE_NAME sm-scan3-1_275.restart 
  RESTART_POS T
  RESTART_COUNTERS T
  RESTART_VEL T
  RESTART_THERMOSTAT T
&END EXT_RESTART
@ENDIF

in the same directory where I done the calculation but alas! it appears it 
started again from scratch. The file sm-scan3-1_275.restart is the last restart 
file I got so I assumed it contains all the required information.

If I cannot restart it that way, and as I am close to the convergence 
criteria, can I simply use the last frames and use that as a starting point? I 
don't have that much experience with NEB and I would like to get a sound 
result and not a biased one, if that makes sense.

All the best from a mild London!

Jörg


-- 
*************************************************************
Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

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