Install Request: NAMD Version 3.0 GPU and CPU variants [IN06605886]

[balston]

Install both the GPU and CPU variants of NAMD 3.0b6 on Myriad first. Needed for to perform a simulation based on files prepared by BFEE2. Our current installation is too old.

https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD

[balston]

I have a build script ready to try building 3.06b on Myriad.

[balston]

running from ccspapp:

./namd-3.0b6-ofi-smp-gpu_install 2>&1 | tee ~/Software/NAMD/namd-3.0b6-ofi-smp-gpu_install.log-1

[balston]

I'm using a build script for the wrong build type for Myriad - the one I've dome should work on Young. I'm now updating the correct (I think) build script for 3.0b6.

[balston]

I've tried using the Linux-x86_64-multicore-CUDA binary version as this is the version used for NAMD 2.14 on Myriad. Unfortunately the 3.0b7 binary version doesn't work - fails to run because of missing shared libraries which I think is caused by Myriad running RedHat 7.x still.

Instead I'm going to try to build the multicore-CUDA version from source using GNU 10.2.0 and CUDA 12.2.0

[balston]

I've almost sorted out the build script now and its running on Myriad to test it. I'm using GNU 10.2.0 and CUDA 11.8.0 and FFTW3 3.3.9

[balston]

build has completed. I will see if it works on Monday.

[balston]

My test example has run (one of the NAMD GPU benchmarks) so I've added a module file:

module unload gcc-libs
module load namd/3.0b7/multicore-gpu/gnu-10.2.0

and replied to the ticket.

[balston]

User has replied saying NAMD 3.0b7 has resolved their problem.

[balston]

Now building on Young. Test job for namd/3.0b7/multicore-gpu/gnu-10.2.0 working - single node 4 GPUs

[balston]

NAMD 3.0 is now released so switching to use this version as it has updates on in the beta 7 version.