Author Topic: Change input file when restart  (Read 1353 times)

Haolong

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Change input file when restart
« on: August 29, 2020, 04:13:50 AM »
Hello Dr. Dubbeldam,

Can I change my input file before restarting from crash?

Kind regards
Haolong


David Dubbeldam

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Re: Change input file when restart
« Reply #1 on: September 25, 2020, 11:57:07 AM »
No, it will read all values from the binary-restart-file.
When restarting from "RestartInitial" it is fine to change the input parameters.

mhaeri

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Re: Change input file when restart
« Reply #2 on: January 04, 2021, 10:05:23 PM »
Hi,
I ran a full  MC simulation consisting of 10K init, 50K equil and 200K production runs.
I then tried to run a new simulation but using the binary file from the a.m. simulation as basis. it did work ( there was a Restart folder which I renamed to restartInit first and then ran a new short simulation with restart option ON in simulation.input and 0 init, 1000 equil and 50000 production. But I am getting very different energy values ( about 3 times). Where did I get it wrong?

ii. Also  I was wondering if it is possible to make a run in progress with 70K equil previously set in input file to extend to a higher cycle numebr say , 150K before production run has started ?
many thanks
Mas

David Dubbeldam

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Re: Change input file when restart
« Reply #3 on: January 07, 2021, 07:58:34 PM »
Using the 'binary' file, the simulation should immediately end, since it was already finished. There is no wya to extend a binary restart.
The other form of restart just use the initial positions written as output from the previous run.
The positions are written to 'Restart', while reading is from 'RestartInitial' to avoid overwriting these.
To restart, copy 'Restart' to 'RestartInitial'.
If results are different, then you did not equilibrate long enough.

mhaeri

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Re: Change input file when restart
« Reply #4 on: January 10, 2021, 03:34:49 PM »
Thanks for the reply.
When applying your recommedations I still pressure, density and total energy values almost double as much it was at the end of the previous run.
In the previous run  I had done 10K initialization , 50K equilibration and 200K production. It was clear for me that 50 K was not enough however during production the values and levelled off.
I wonder if it means that Restart file which I copied to RestartInitial only takes into account the equilibration and did not take the 200K production into account.