Recent Posts

Pages: 1 ... 8 9 [10]
91
General Questions and Answers / Re: Spin-polarized calculation with Hybrid Functional
« Last post by jalmeida on February 21, 2024, 10:19 »
Hello,

Thanks.

I don't have this option in the interface but I discovered that I can do <HybridSGGA.HSE06>. However, after a few hours I had this problem:

Quote
atkpython: /slowfs/qatkdev2/bamboo/de02vlbamboo13/bamboo-agent-home/xml-data/build-dir/QL-Q2-BLD/c++/src/physics/blocksparseatompairmatrix.cpp:361: BlockSparseAtomPairMatrix& BlockSparseAtomPairMatrix::operator+=(const BlockSparseAtomPairMatrix&): Assertion `spin_type_ == source.spinType()' failed.
92
General Questions and Answers / Re: M3GNET
« Last post by AsifShah on February 20, 2024, 05:40 »
Dear Julian,

Can you kindly help in this regard?

Thanks
93
General Questions and Answers / Re: Spin-polarized calculation with Hybrid Functional
« Last post by AsifShah on February 20, 2024, 05:38 »
Hi,
In LCAO calculator u can choose hybrid under exchange-correlation as shown below in attached pic.

Thanks
94
General Questions and Answers / Spin-polarized calculation with Hybrid Functional
« Last post by jalmeida on February 19, 2024, 17:49 »
Hello,

I am trying to use the hybrid functional HSE06 to calculate the electronic structure of a spin-polarized molecular junction. The ATK version is 2021.06. However, I do not know how to give this in the input and I did not find in the documentation. Please, Could you help me?



95
General Questions and Answers / MTP no active learning is suitable for MD simulation at 300K~600K?
« Last post by njuxyh_1 on February 16, 2024, 14:18 »
Hi all.
I just wanted to make sure something. I'm a bit confused about the MTP after the initial crystalTrainingRandomDisplacement. no active learning is involved. I was wondering if it's safe to use such an MTP for molecular dynamics simulations, The temperature of the simulation is between 300k and 600k, and the crystals are still in crystal form. Could you help me out with this? Thanks!
96
General Questions and Answers / Unable to run molecular dynamics simulation using semi-empirical calculator
« Last post by dua.harkishan@yahoo.com on February 16, 2024, 10:45 »
I am trying to run a semi-empirical molecular dynamics calculation on a carbon nanotube. But when I submit the job, I get the error message

  File "CNT.py", line 111, in <module>
    method=method
  File "zipdir/NL/Dynamics/MolecularDynamics/MolecularDynamics.py", line 677, in MolecularDynamics
  File "zipdir/NL/Dynamics/MolecularDynamics/DynamicsEnergyForcesStress.py", line 31, in wrapped_analysis
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 45, in forcesFunction
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 71, in _checkAndUpdate
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/Analysis/FastEnergyForcesStress.py", line 108, in _update
  File "zipdir/NL/Calculators/SemiEmpirical/HuckelCalculator/Analysis/EnergyForcesStress.py", line 34, in calculateHuckelEnergyForcesStress
  File "zipdir/NL/Calculators/SemiEmpirical/HuckelCalculator/Analysis/EnergyForcesStressUtilities.py", line 216, in setupEnergyForcesStress
NL.ComputerScienceUtilities.Exceptions.NLValueError: No PairPotential given, which is required in order to calculate forces or stress.

Attached with this message is the input file that I am trying to run.
97
General Questions and Answers / Re: M3GNET
« Last post by AsifShah on February 16, 2024, 10:29 »
Dear Julian,

I was trying to run M3GNet on windows 11, core i5 with 4 cores and 8 logical threads with GTX 1650 NVidia Graphics card having 1024 CUDA cores and 8 GB memory, Graphics boost clock 1560 MHz.

When running as atkpython input.py > output.log in CMD, I observed a 50% (from 1 hour to 30 mins) speed up in a certain MD simulation with 600 atoms (for 3 ps) on GPU using 'device=cuda'.
However, the output file shows following before starting MD run:
Enabled: False                                                               |
| Number of Domains: 1                                                         |
| Decomposition Pattern: 1x1x1                                                 |
| CPU Information:                                                             |
|  Process ID 0 at ASH (4 threads)

Is it possible to increase the number of threads (beyond 4) or how to properly utilize Cuda cores to see more speed up as my final system has 5K atoms?
Also, I have this doubt that if I am running on Cuda cores, shouldn't the number of threads be equal to the number of Cuda cores = 1024, instead log file shows only 4 threads = CPU cores? Furthermore,  I observed that GPU utilization was showing 0% when the simulation was running, though there was a 2x speedup.

Thanks
98
General Questions and Answers / Re: Query regarding GPU
« Last post by AsifShah on February 16, 2024, 03:06 »
Thanks for your response.

99
General Questions and Answers / Re: Query regarding GPU
« Last post by Anders Blom on February 15, 2024, 21:28 »
So far we only support ForceField calculations on GPU, and only some of them.

We haven't formulated any specific requirements, but it only works with CUDA, so obviously it should be a Nvidia GPU.

Otherwise I think the usual considerations apply, balance performance vs. price and get a modern GPU, but probably no need for the absolutely newest model or highest spec.
100
General Questions and Answers / Query regarding GPU
« Last post by AsifShah on February 15, 2024, 09:35 »
Dear Admin,
We plan to perform QATK calculations on GPU.
Are there any particular GPU specifications we should consider for running QATK before buying one?
Pages: 1 ... 8 9 [10]