questions on the setting in VNL

[luke419]

First many thanks for the answer to my previous post, Dr. Anders Blom.
I have several questions on the use of VNL as follows.

1. We can add the blocks we want to script section.
However, it seems that we cannot remove the added blocks from the script section. Is it right?

When I add the same blocks to the script windows, I'd like to remove one of them.
Will the double writing due to the double blocks not influence the runing generally, though we can remove the doubled contents in the script file manually?

2. ATK calculation can be peformed either of at command line or using VNL.
In the first case, I can assign the core number and node list as I want.
However, it seems that there are not the options for them in job manager of VNL.
How can we assign the core number and the queue system (e.g., among queue_system1 of nodelist 1 and queue2_system2 of node list2 etc.) for the running in VNL?

3. I'd like to know atomic stress tensor in addition to total stress tensor of the system.
If it is possible, will it be provided basically in the output file by adding the stress analaysis block?

Otherwise, should we add additionional command manually in the script file?
If so, would you let me know what I should do for it?

4. It is written that DFT-D2 is available in the recent version of ATK.
For this, what I should do?

5. It seems that it ATK does not supprot temerature control yet. Is it right?
If it is availablee, where should I assign the value for the damping parameter?


Thanks a lot for your help in advance.

Best regards,

  Young

[Anders Blom]

1. We can add the blocks we want to script section.
However, it seems that we cannot remove the added blocks from the script section. Is it right?

When I add the same blocks to the script windows, I'd like to remove one of them.
Will the double writing due to the double blocks not influence the runing generally, though we can remove the doubled contents in the script file manually?

Easy enough Select the block and press Delete on the keyboard.

2. ATK calculation can be peformed either of at command line or using VNL.
In the first case, I can assign the core number and node list as I want.
However, it seems that there are not the options for them in job manager of VNL.
How can we assign the core number and the queue system (e.g., among queue_system1 of nodelist 1 and queue2_system2 of node list2 etc.) for the running in VNL?

This is currently not possible in VNL. It's a feature we are working on for future versions, however.

3. I'd like to know atomic stress tensor in addition to total stress tensor of the system.
If it is possible, will it be provided basically in the output file by adding the stress analaysis block?

Otherwise, should we add additionional command manually in the script file?
If so, would you let me know what I should do for it?

Sorry, this feature is not available in ATK.

4. It is written that DFT-D2 is available in the recent version of ATK.
For this, what I should do?

Sorry, I don't know what DFT-D2 means.

5. It seems that it ATK does not supprot temerature control yet. Is it right?
If it is availablee, where should I assign the value for the damping parameter?

For MD? No, you cannot change the temperature while the simulation is running. We are working on many new features for MD, but it will take a little while still before they are released.