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Scripts, Tutorials and Applications / Re: How to run 2017 version py file
« on: February 22, 2019, 04:45 »
I found out the error and it is solved. It was not Atk issue.
Thanks.
Thanks.
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Scripts, Tutorials and Applications / Re: How to run 2017 version py file
« on: February 21, 2019, 06:24 »
Thank.
Let me ask one more question.
I use 2016 version in my PC(Windows) and 2017 and 2018 are installed in server machine (linux).
My scripts py file is written with 2016 version and it does not work with 2018. Syntax error is occurred as follow.
File "GrOAl_pre.py", line 1
+------------------------------------------------------------------------------+
^
SyntaxError: invalid syntax
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Is it possible to run this py file with server machine (2018 version) to read with 2016 version?
Script is attached.
Let me ask one more question.
I use 2016 version in my PC(Windows) and 2017 and 2018 are installed in server machine (linux).
My scripts py file is written with 2016 version and it does not work with 2018. Syntax error is occurred as follow.
File "GrOAl_pre.py", line 1
+------------------------------------------------------------------------------+
^
SyntaxError: invalid syntax
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Is it possible to run this py file with server machine (2018 version) to read with 2016 version?
Script is attached.
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Scripts, Tutorials and Applications / How to run 2017 version py file
« on: February 20, 2019, 14:08 »
Both 2017 and 2018 versions are installed on same sever machine(linux). Is it possible to run 2017 version py file?
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Future Releases / Re: Combining potentials of classical
« on: July 22, 2017, 14:06 »
Thank for your explaination.
It means that Reaxff potential will be applied to all atoms according to added particals to potential set and also possible adding Lennard Jones potential to these particles even though Reaxff is not be able to apply for only specified location of atoms using tags. What I would like to confirm is Reaxff will be effect only particles which are added to Reaxff potential set. Is that right?
It means that Reaxff potential will be applied to all atoms according to added particals to potential set and also possible adding Lennard Jones potential to these particles even though Reaxff is not be able to apply for only specified location of atoms using tags. What I would like to confirm is Reaxff will be effect only particles which are added to Reaxff potential set. Is that right?
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General Questions and Answers / Can not open nc file
« on: July 22, 2017, 10:05 »
I am using 2016.4 version and trying to use Tersoff and EAM potentials together. It seems calculation finish correctly according to log file. But I can not open Geometry optimised file of nc file with builder. It says device confrigration error. What should i do to fix this problem. Attached is py file which is using.
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Future Releases / Combining potentials of classical
« on: July 22, 2017, 09:52 »
We can use combining different potentials only Tersoff and Lennard Jones. Hope to use other different potential such as Reaxff and EAM.
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General Questions and Answers / VNL Error
« on: July 7, 2017, 00:30 »
Hi,
I am calculating phonon transmission sprectum with attached py file.
It seems normally finished with checking log file. But I have folloing error.
How can I handle with it?
Traceback (most recent call last):
File ".\zipdir\NL\GUI\MainWindow\Threading\Scanner.py", line 74, in process
WindowsError: [Error 2] ﾎwﾒ肳ﾂꂽﾃtﾃ@ﾃCﾃﾋﾂﾪﾌﾩﾂﾩﾂèﾂ܂ﾹﾂñﾁB: u'C:\\Users\\ASUS\\Documents\\04_quantumwise\\displacement_1201.log'
I am calculating phonon transmission sprectum with attached py file.
It seems normally finished with checking log file. But I have folloing error.
How can I handle with it?
Traceback (most recent call last):
File ".\zipdir\NL\GUI\MainWindow\Threading\Scanner.py", line 74, in process
WindowsError: [Error 2] ﾎwﾒ肳ﾂꂽﾃtﾃ@ﾃCﾃﾋﾂﾪﾌﾩﾂﾩﾂèﾂ܂ﾹﾂñﾁB: u'C:\\Users\\ASUS\\Documents\\04_quantumwise\\displacement_1201.log'
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General Questions and Answers / Phonon transmission sprectrum
« on: July 2, 2017, 05:53 »
Hi,
I am trying to calculate phonon transmission sprectrum using VNL-ATK2016.4.
Regarding calculator, use combining two potentials Tersoff and Lennard Jones as described in tutorial. But phonon transmission sprectrum result is zero for all frequency. I would appreciate if someone could correct this error.
I attached my py file
I am trying to calculate phonon transmission sprectrum using VNL-ATK2016.4.
Regarding calculator, use combining two potentials Tersoff and Lennard Jones as described in tutorial. But phonon transmission sprectrum result is zero for all frequency. I would appreciate if someone could correct this error.
I attached my py file
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General Questions and Answers / Combining RearFF potential with other?
« on: January 24, 2017, 19:09 »
Hi all,
I am trying to use more than one potential.
In tutorial, at Molecular Dynamic section, it describes how to combine potentials using tags. I tried the same method, but RearFF and Eam potential are not implemented with tag expression. How can i combine RearFF potential with other?
I am trying to use more than one potential.
In tutorial, at Molecular Dynamic section, it describes how to combine potentials using tags. I tried the same method, but RearFF and Eam potential are not implemented with tag expression. How can i combine RearFF potential with other?
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