Open balston opened 4 months ago
I have a build script ready to try building 3.06b on Myriad.
running from ccspapp:
./namd-3.0b6-ofi-smp-gpu_install 2>&1 | tee ~/Software/NAMD/namd-3.0b6-ofi-smp-gpu_install.log-1
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.
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
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
build has completed. I will see if it works on Monday.
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.
User has replied saying NAMD 3.0b7 has resolved their problem.
Now building on Young. Test job for namd/3.0b7/multicore-gpu/gnu-10.2.0 working - single node 4 GPUs
NAMD 3.0 is now released so switching to use this version as it has updates on in the beta 7 version.
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