Hi Daniel,
http://ambermd.org/GetAmber.php#amber
At present it's $500 but it will become free for academic users from April 15th 2023 onwards. As such you can either wait until April 15th or you could contact dacase.ambermd.gmail.com <mailto:dacase.ambermd.gmail.com> and see if you can get a fee waiver in the interim.
All the best
Ross
> On Mar 23, 2023, at 10:26, Daniel Hall <D.Hall1.bradford.ac.uk> wrote:
>
> Hello Ross,
>
> Thank you so much for your prompt response. How much is the upgrade fee from AMBER18 to AMBER22 for a UK university institution?
>
> Regards,
> Dan.
>
> -----Original Message-----
> From: Ross Walker <rosscwalker.gmail.com> On Behalf Of Ross Walker
> Sent: Thursday, March 23, 2023 2:22 PM
> To: Daniel Hall <D.Hall1.bradford.ac.uk>; AMBER Mailing List <amber.ambermd.org>
> Subject: Re: [AMBER] AMBER18 pmemd.cuda installation on NVIDIA 3080
>
> Caution External Email: Do not click any links or open any attachments unless you trust the sender and know that the content is safe.
>
> Hi Daniel,
>
> Your premise is correct - the RTX30XX series of GPUs are not compatible with Amber 18 since they were released several years after Amber 18 was. I suggest upgrading to Amber 22 which will support it. I would also recommend using CUDA 11.8 (since CUDA 10.2 is too old for the RTX3080). Make sure you have the latest NVIDIA driver as well and that nvidia-smi -a correctly identifies the 3080.
>
> All the best
> Ross
>
>> On Mar 23, 2023, at 10:16, Daniel Hall via AMBER <amber.ambermd.org> wrote:
>>
>> Hello AMBER users,
>>
>> I am trying to utilize the NVIDIA 3080 GPU I have installed in my workstation for MD simulations. I have managed to run AMBER Serial and Parallel with use of OPENMPI version 2.1.6 with no problems but I am wanting to run pmemd.cuda with my GPU. I am using the compiler gcc 4.8.5, CUDA 10.2 and running the command
>>
>> ./configure -cuda -noX11 gnu
>>
>> When I try run
>>
>> make test
>>
>> This outputs
>>
>> 0 file comparisons passed
>> 15 file comparisons failed
>> 369 tests experienced errors
>>
>> I think I have set up the paths correctly
>>
>> CUDA_HOME=/usr/local/cuda-10.2
>> AMBERHOME=/home/dhall1/amber/amber18
>> export LD_LIBRARY_PATH=/usr/local/cuda-10.2/lib64:$LD_LIBRARY_PATH
>>
>> The current error message I get when I try and run the pmemd.cuda command is
>>
>> cudaMemcpyToSymbol: SetSim copy to cSim failed invalid device symbol
>>
>> My question is firstly, is the NVIDIA 3080 GPU compatible with AMBER18, secondly what I am doing wrong if AMBER18 is compatible with this GPU?
>>
>> Thank you in advance for any response.
>>
>> Regards,
>> Dan.
>>
>>
>>
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Received on Thu Mar 23 2023 - 08:00:03 PDT
