VMD-L Mailing List

From: Alessandro Mascioni (masci002_at_umn.edu)
Date: Sun Jun 30 2013 - 15:42:38 CDT

Hello,

I noticed that the namdenergy plug-in in VMD 1.9.1 does not work on CUDA
systems.
I have NAMD_2.9_Linux-x86_64-multicore-CUDA, and when I try to run
namdenergy from the VMD gui it gives me an error requiring the +idlepoll
option.
If I modify the namdenergy.tcl script to include +idlepoll (as suggested in
an older post), then it complains that certain energy terms cannot be
execuded on the GPU.

The only way I could find to fix this issue is to download the non CUDA
version of namd 2.9 (NAMD_2.9_Linux-x86_64-multicore) hard code the path
inside the namdenergy.tcl scipt:

  if {$namdcmd == "DUMMY"} {
     set namdcmd "/home/me/NAMD_2.9_Linux-x86_64-multicore/namd2"
# set namdcmd \
# [::ExecTool::find -interactive \
# -description "NAMD 2.x Molecular Dynamics Engine" \
# -path [file join /usr/local/bin/namd2] namd2]
  }

I don't know if other plugins are also affected by this and if there is a
more elegant fix for it.

Thanks,

Al