Hi there,
I am trying to run molecular dynamics using VMD (version 2.0.0) and NAMD (3.0) using GUI. All the parameters files are successfully created but when I run the simulation it fails with the following error:
FATAL ERROR: ComputeBondedCUDA::copyTupleData, invalid number of exclusions
VMD is detecting all the 4 GPUs on the system.
Detected 4 available CUDA accelerators:
Info) [0-3] NVIDIA GeForce RTX 3090 82 SM_8.6 1.7 GHz, 24GB RAM SP32 KT AE2 ZC
If it helps, CUDA version on my system is 11.8
Any advice or suggestion will be helpful.
Thanks