51
General Questions and Answers / Re: Trying to install QATK W 2024
« Last post by AsifShah on October 21, 2024, 20:45 »Do I have to upgrade license server OS too from CentOS to ubuntu 20.04? or just installing new SCL will work?
Recent Posts
52
General Questions and Answers / Re: Trying to install QATK W 2024
« Last post by Anders Blom on October 21, 2024, 19:02 »As the error indicates you need to upgrade the license server to a newer version of Synopsys Common Licensing (SCL). I recommend 2024.06.
53
Plugin Development / Re: not working DOS Analyzer in Version W-2024.09
« Last post by bdec on October 21, 2024, 15:11 »@drAnders Blom maybe can help. I'm also having problem with this plugin on new ATK.
54
General Questions and Answers / Trying to install QATK W 2024
« Last post by AsifShah on October 21, 2024, 00:52 »Dear Admin,
I upgraded my server OS from CentOS 7 to Ubuntu with following description:
Description: Ubuntu 20.04.6 LTS
Release: 20.04
ldd (Ubuntu GLIBC 2.31-0ubuntu9.16) 2.31
And installed QATK_W version which was installed successfully as displayed in the message (attached pic).
However, the license servers still have CentOS7.
Then, I ran a py file which was created on QATK_2023_SP1 software. But ran into this error as below. Kindly help in this regard.
[SCL] Error: FLEXlm version of the application is higher than the license daemon version. Please upgrade the license daemon to latest version (SCL-601)
License Error: Unable to obtain a required license for the
requested license feature. It could mean there are no valid
licenses left, a problem with the connection to the license
server, or the license file does not contain the requested feature.
See below for more details.
Cannot check out base license. SCL error message:
Version of vendor daemon is too old.
FlexNet Licensing error:-83,234
I upgraded my server OS from CentOS 7 to Ubuntu with following description:
Description: Ubuntu 20.04.6 LTS
Release: 20.04
ldd (Ubuntu GLIBC 2.31-0ubuntu9.16) 2.31
And installed QATK_W version which was installed successfully as displayed in the message (attached pic).
However, the license servers still have CentOS7.
Then, I ran a py file which was created on QATK_2023_SP1 software. But ran into this error as below. Kindly help in this regard.
[SCL] Error: FLEXlm version of the application is higher than the license daemon version. Please upgrade the license daemon to latest version (SCL-601)
License Error: Unable to obtain a required license for the
requested license feature. It could mean there are no valid
licenses left, a problem with the connection to the license
server, or the license file does not contain the requested feature.
See below for more details.
Cannot check out base license. SCL error message:
Version of vendor daemon is too old.
FlexNet Licensing error:-83,234
55
General Questions and Answers / Re: configuration for Training set created by random displacement parameters
« Last post by Anders Blom on October 18, 2024, 20:27 »The tables are not for visualization, and in fact often do not contain any configurations, only the instructions how to make them. But you should have a file that contains a TrainingSet. If you select this you can see the training configurations in the Preview window on the right. Also, and perhaps better, there should be a file containing either an "mtp" or "mtp_active_learning" object. If you right-click these, they can be opened in the Movie Tool where you can see all configurations.
56
General Questions and Answers / Re: Hall conductivity and Seebeck coefficient
« Last post by Anders Blom on October 18, 2024, 20:19 »For Seebeck see https://docs.quantumatk.com/tutorials/phonon_calcs/phonon_calcs.html
Hall answered in a separate post
Hall answered in a separate post
57
General Questions and Answers / Re: Compute Hall coefficient and Hall conductivity tensors
« Last post by Anders Blom on October 18, 2024, 20:18 »The Hall coefficients can optionally be calculated via the Mobility study object, see https://docs.quantumatk.com/manual/Types/Mobility/Mobility.html. It's turned off by default because it's rather time-consuming.
There is no specific tutorial on it, but fundamentally it's just another output of a mobility study.
There is no specific tutorial on it, but fundamentally it's just another output of a mobility study.
58
General Questions and Answers / Re: How to reduce memory usage
« Last post by dmicje12 on October 18, 2024, 06:17 »229 atoms is not a lot, but when you use MPI parallelization the memory duplication can be quite large. So the main suggestion is to reduce MPI and use more threading.
It works!
Thanks for reply!
59
General Questions and Answers / Re: Grain Boundary Scattering doping problem
« Last post by Anders Blom on October 17, 2024, 08:23 »The total energy is only used to compute the formation energy of the grain boundary. If you don't need that, you can of course skip it.
Not sure why the Sigma3 gives a finite transmission, but as you noted, it will generally not be the case.
Not sure why the Sigma3 gives a finite transmission, but as you noted, it will generally not be the case.
60
Installation and License Questions / Re: Cannot assign more than 5 cores for AKMC
« Last post by Anders Blom on October 17, 2024, 08:17 »Sorry, my previous post is not entirely correct.
The number of saddle searches is controlled by how many MPI processes you assign, divided by processes_per_saddle_search. But this is only relevant if you want each saddle search to be MPI parallel, and normally we don't need or want that for force fields.
Instead, what you want is to run 6 (see above) MPI processes, i.e. mpiexec -n 6 but ensure that the job has access to all the cores on the machine, so each saddle search can thread over the cores. This is a matter of reserving the relevant number of cores in the job scheduler, if you have one, and you might need to set the environment variable OMP_NUM_THREADS suitably for this, you can experiment (and let me know how it works out, for reference).
The number of saddle searches is controlled by how many MPI processes you assign, divided by processes_per_saddle_search. But this is only relevant if you want each saddle search to be MPI parallel, and normally we don't need or want that for force fields.
Instead, what you want is to run 6 (see above) MPI processes, i.e. mpiexec -n 6 but ensure that the job has access to all the cores on the machine, so each saddle search can thread over the cores. This is a matter of reserving the relevant number of cores in the job scheduler, if you have one, and you might need to set the environment variable OMP_NUM_THREADS suitably for this, you can experiment (and let me know how it works out, for reference).