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Messages - mhaeri

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1
Input files and parameters / Re: Change input file when restart
« 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.

2
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

3
Input files and parameters / Re: Change input file when restart
« 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

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