I'm interested in discussing the performance of the new version of NAMD. It seems that in this updated version, there's an increased reliance on GPU processing. However, despite using this new version, I haven't observed any notable improvements compared to the previous iteration.
Below are the submission codes and the average processing times for both versions:
NAMD_3.0b6_Linux-x86_64-multicore-CUDA/namd3 +p24 +idlepoll $NAMD_INPUT > $NAMD_OUTPUTAverage time = 93.65 ns/dayNAMD_3.0b3_Linux-x86_64-multicore-CUDA/namd3 +p24 +idlepoll $NAMD_INPUT > $NAMD_OUTPUTAverage time = 93.55 ns/dayI don't know if there is some wrong. What do you think?