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General Questions and Answers / GPU QATK
« on: Yesterday at 03:31 »
Dear Admin,
I recently installed the X-2025.06 version of QuantumATK, which supports GPU acceleration for DFT calculations.
In the bin folder, I found the following files:
atkpython
atkpython_gpu
atkpython_system-mpi
quantumatk
In the mpi/bin, I found the following files:
cpuinfo
hydra_bstrap_proxy
hydra_nameserver
hydra_pmi_proxy
impi_info
mpiexec
mpiexec.hydra
Kindly let me know if this is how to run DFT simulations on GPU:
atkpython_gpu input.py > output.log
or
mpiexec.hydra -n 2 atkpython_gpu input.py > output.log (2 here for using 2 GPUs on a given node)
My GPU node shows 6 GPU machines when using nvidia-smi command.
If I am doing it incorrectly, kindly help me do it properly for single-GPU and multiple-GPU machines on a given node.
Also, do we require any licenses to use GPU acceleration because I tried atkpython_gpu input.py > output.log and it shows:
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: qatk_gpu
License path: 27020@10.114.1.86:
FlexNet Licensing error:-5,234
I recently installed the X-2025.06 version of QuantumATK, which supports GPU acceleration for DFT calculations.
In the bin folder, I found the following files:
atkpython
atkpython_gpu
atkpython_system-mpi
quantumatk
In the mpi/bin, I found the following files:
cpuinfo
hydra_bstrap_proxy
hydra_nameserver
hydra_pmi_proxy
impi_info
mpiexec
mpiexec.hydra
Kindly let me know if this is how to run DFT simulations on GPU:
atkpython_gpu input.py > output.log
or
mpiexec.hydra -n 2 atkpython_gpu input.py > output.log (2 here for using 2 GPUs on a given node)
My GPU node shows 6 GPU machines when using nvidia-smi command.
If I am doing it incorrectly, kindly help me do it properly for single-GPU and multiple-GPU machines on a given node.
Also, do we require any licenses to use GPU acceleration because I tried atkpython_gpu input.py > output.log and it shows:
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: qatk_gpu
License path: 27020@10.114.1.86:
FlexNet Licensing error:-5,234