Messages

1

General Questions and Answers / MTP training technical stop

« on: July 4, 2022, 09:16 »

Hi there

I was running a mtp training and in step 75 of 111 in calculateEnergyForcesStress it has been corrupted with the following log:
"MKL_SCALAPACK_ALLOCATE in mr2d_malloc.c is unsucceseful, size = 2081745600 "
Could you please help me with this problem?

Bests regards
Korand

2

General Questions and Answers / MTP initial training set

« on: June 24, 2022, 21:34 »

Hi dear ATK technicians,

I am trying to use mtp to generate potential of Bi2Se3. Should I use initial training sets from database from those have similar chemical compounds (i.e. Bi2Se3) or other compounds of Bi and Se like Bi8Se9 are acceptable?

Also, how many initial training set is enough for accurate result?

Thanks in advance

3

General Questions and Answers / Does it needed a special license to use the MTP features in version 2021?

« on: June 12, 2022, 18:23 »

Hi there,

While trying to run active learning template for MTP, the following error appears:


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.

No such feature exists.
Feature:       atk_prototype_ml
License path:  C:\Users\lion\.quantumwise\licenses\license.txt;
FlexNet Licensing error:-5,234

License configuration (environment variables):
---------------------------------------------------------------------------
SNPSLMD_LICENSE_FILE = 'C:\\Users\\lion\\.quantumwise\\licenses\\license.txt'
---------------------------------------------------------------------------