On Wed, Mar 12, 2025, TUSHAR GUPTA via AMBER wrote:
>I am using Amber 22 for MD simulation work on GeForce RTX 4090 with cuda
>11.8, gcc, g++, gfortran 11 on ubuntu 22.
This sounds very close to the system I use: I now use Amber24, but in the
past have used Amber22.
>My system shows errors in processing cuda command and simulations as my
>structures and water box breaks and I don’t get stable results. Even
>after autoimaging the problem is not solved.
>On the other hand, on other system RTX A6000, Amber22, cuda 11.8, the same
>simulation and same files ran properly and show results.
>This seems to be the error in system RTX 4090 amber installation.
Have you run the test suite on the 4090 machine? That will help decide if
the problem is specific to your input files or is more general. Given
that you get good results on a second GPU, results from the test suite might
also help point to potential hardware errors.
...good luck...dac
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Received on Wed Mar 12 2025 - 11:00:02 PDT
