Can't restart simulations

[aminsagar]

Hello.
I am trying to restart a simulation as follows.
I run the first simulation with

$UPSIDE_HOME/obj/upside --duration 100 --frame-interval 10 --temperature 0.9 --seed 109876 --monte-carlo-interval 5 --disable-recentering --record-momentum WT-kb1p5-temp-0p85-1.up

I then to restart the simulation using

$UPSIDE_HOME/obj/upside --duration 100 --frame-interval 10 --temperature 0.9 --seed 109876 --monte-carlo-interval 5 --disable-recentering --record-momentum --restart-using-momentum WT-kb1p5-temp-0p85-1.up

But, I get an error

(upside-md) tambones@PC-EQA2-03:~/Projects/EC1-upside/Constuct/SMD$ $UPSIDE_HOME/obj/upside --duration 100 --frame-interval 10 --temperature 0.9 --seed 109876 --monte-carlo-interval 5 --disable-recentering --record-momentum --restart-using-momentum WT-kb1p5-temp-0p85-1.up
invocation: /home/tambones/softwares/upside2-md//obj/upside --duration 100 --frame-interval 10 --temperature 0.9 --seed 109876 --monte-carlo-interval 5 --disable-recentering --record-momentum --restart-using-momentum WT-kb1p5-temp-0p85-1.up
random seed: 109876
WT-kb1p5-temp-0p85-1.up
n_atom 1734

ERROR: input h5 file doesn't have input.mom group, can't restart using the momentum!

Can you please help me with this.
I would be grateful for any suggestions.

Best,
Amin.

[yihengwuKP]

Hi Amin, many thanks for using Upside! It is a bit tricky to use, please have a look at the example folder 0.continue.py. Basically after the first simulation, you need to write the end of the momentum to the input.mom group of the h5 file, so that upside knows what to use as the initial momentum. Have a look at the example, and let me know if this solves your issue or not!