Messages

211

General Questions and Answers / Re: asking computer configuration for running ATK

« on: February 21, 2017, 18:28 »

I am trying to execute the script using an old version of ATK: version 13.8. Although it is still running, it seems that it works well . What's the difference between these different versions of ATK? How to set properly the "parallel parameters" if it runs  in my computer using version 2016.3?

212

General Questions and Answers / Re: asking computer configuration for running ATK

« on: February 20, 2017, 20:13 »

Thank you very much for your reply!

However, it seems not always the case when concerning the estimated memory needed. For example, for another calculation, the estimated memory needed is about 590G, it still can be run in my computer with only 16G memory.

After all, the transmission spectrum of the device configuration attached had been successfully executed using a computer with the performance no better than mine. This is what I really confused.

213

General Questions and Answers / Re: asking computer configuration for running ATK

« on: February 17, 2017, 20:23 »

Thank you very much for your kind reply and I'm so sorry that I didn't see it until now.

Actually, I'm still suffering from this problem.  Attached is the .py script of this question. Because I just followed someone's steps to calculate the transmission spectrum of this device (MoS2 nanoribbon). I am sure this had been successfully carried out on a computer and the performance of that computer is no good than mine. I don't know what's wrong with the setting of my computer.  The only difference may be that, when he did the calculation, he used the ATK with version of 2015 or 2014, and now I am using the version 2016.2 or 2016.3. But is it really the reason? How to deal with this problem?

I checked the estimated memory needed. The results are shown below:
| -------------------------------------------------------- |
| Summary                                                  |
| Peak: Left Electrode                          868 Mbyte  |
| Peak: Right Electrode                         868 Mbyte  |
| Peak: Equivalent Bulk                           0 Mbyte  |
| Peak: Device                              3519473 Mbyte  |
| -------------------------------------------------------- |
| Estimated Peak memory requirement         3519473 Mbyte  |
+----------------------------------------------------------+
If the problem is because of no enough memory, how can I solve this problem? After all, there are few PCs that can have memory up to this amount.

The configuration of my computer is like this:
The following is the configuration of my computer:
Intel(R)core(TM) i7-6700 CPU @3.4GHz,
Installed memory: 16GB,
System type: 64-bit operating system
hard driver: 128G SSD (the Windows system, about 12G free), 500G SSD (the VNL software was install in this disk,490G free), 1TB portable  (for data storage, 900G free)

 Thank you again for your kindness!

214

General Questions and Answers / asking computer configuration for running ATK

« on: December 6, 2016, 16:48 »

Hello, everyone,

when I tried to calculate the transmission spectrum of MoS2 nanoribbon using ATK-DFT method, I got an error message like this: ** Back Engine Exception : The parallel solver cannot allocate the required workspace. Consider enabling disk workspace. ** Location of Exception : parallelsolver.cpp:568". 
Since the system I calculated is not a large system, I don't know what's wrong with it. Can anyone help me? Thank you very much!

The following is the configuration of my computer:
Intel(R)core(TM) i7-6700 CPU @3.4GHz,
Installed memory: 16GB,
System type: 64-bit operating system
hard driver: 128G solid state hard driver with  1TB portable hard driver

Thanks again for your kindness!