EXT_RESTART command not working

[sumit agrawal]

Hello everyone,

I am trying to do vibrational analysis for bulk phase system. Initially i have done massive equilibration of my system for 2000 steps. After that i want to do global equilibration for 5000 steps. For second one i want to use PropOx-1.restart file from the the first calculation. For this i have given additional command in second file as follows:  

  &EXT_RESTART

  EXTERNAL_FILE PropOx-1.restart  #  Needs to match project name above
  RESTART_THERMOSTAT .FALSE.
&END

If i use this command calculation is not started.

Here i am attaching the input file and PropOx-1.restart for this run.

Please help me on this.

Thanks

[Tiziano Müller]

Hi Sumit,

please also submit the error message you got.
I haven't checked your input, but it may be a similar issue to what is
reported here: https://github.com/cp2k/cp2k/issues/1498

Best,
Tiziano

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[sumit agrawal]

Hii,

PFA

On Tue, May 11, 2021 at 12:09 PM Tiziano Müller <tiziano...@chem.uzh.ch> wrote:

Hi Sumit,

please also submit the error message you got.

I haven't checked your input, but it may be another variant of:

Best,
Tiziano

On 5/11/21 6:17 AM, sumit agrawal wrote:

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--
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano...@chem.uzh.ch

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