Configure queuing system license checking with flexible GPU licensing

 

In order for the queuing system based Configure License Checking mechanism to reserve the correct number of licenses each GPU host entry must be configured to submit to one specific GPU type and have a field that specifies the number of cuda compute cores available on a single one of those GPU types. (See Table below)

For example, a host entry for a Slurm queue submitting a node with 2 L40 GPUs would look like this: 

cuda_cores: [enter number here]

For example, a host entry for a Slurm queue submitting a node with 4 V100 GPUs would look like this:

 - name: slurm-l4-gpu
   tmpdir: /scr
   qargs: --partition=gpu --nodes=1 --ntasks-per-node=%NPROC% --gres=gpu:%NPROC%
   gpgpu:
     - index: 0
       description: Tesla L4
     - index: 1
       description: Tesla L4
   cuda_cores: 7680

 

How to find the 'cuda_cores' values?

  1. First, log into the GPU computer node.

  2. Then, run the following command:

    $SCHRODINGER/utilities/query_gpgpu -a
    NOTE: From the 2024-2 release onward, the value listed as "Discounted Cores" is the “cuda_cores” value. Before the 2024-2 release, "Total Cores" is the “cuda_cores” value.
  Category Card CUDA Cores Tokens (DESMOND_GPGPU) Licenses  
  Data Center V100

5,120

 16 1.0
  T4

2,560

 8 0.5
  A100

6,912

 16 1.0
  L4

7,680

 16 1.0
  H100

14,592

 32 2.0
  B200

18,944

 64 4.0
  RTX PRO 6000 Blackwell

24,064

 64 4.0
  Data Center MIG A100 1g 896 4 .25
  H100 1g 1,792 4 .25
  B200 1g 2,304 8 0.5
  RTX PRO 6000 Blackwell 1g 5,888

16

 1.0
  Desktop Quadro RTX 5000

3,072

 8 0.5
  Quadro RTX A5000

8,192

 16 1.0
  Quadro RTX A4000

6,144

 16 1.0
  Quadro RTX 2000 ADA

2,816

 8 0.5
  Quadro RTX 4000 SFF ADA

6,144

 16 1.0
  RTX PRO 4000 SFF Blackwell

8,960

 16 1.0
 

Technical Notes
Hardware Variance: CUDA core counts listed above generally correspond to standard PCIe models.
Verification: To double-check the exact core count for your specific hardware, run the following utility from your terminal: $SCHRODINGER/utilities/query_gpgpu -a

Single license exception: 2026-2 will be the final version where a single Desmond, WaterMap, or FEP+ license is sufficient to run on a single GPU regardless of its CUDA core count. Under the new scheme all currently supported desktop cards still require 1 license but single high end data center cards such as the H100, B200 will now require multiple licenses to run GPU computations.

  

 

Next: Configure License Checking