NAMD hanging on GPU

From: Sadhu, Shubho (NIH/NCI) [F] (
Date: Fri Jul 17 2009 - 08:00:21 CDT

Hi everyone,
I'm trying to get NAMD running on two CUDA-enabled machines, one with a GeForce 8800 GTX, the other with a Quadro FX 3700. NAMD works fine on the Quadro, but I'm getting mixed results with the GeForce. NAMD hangs within 10 minutes for the Apoa1 case and another 32K atom solvated RNA. It doesn't hang at the same spot every time; for the RNA, it's usually before step 500, but it has gone to 9500 steps once. However, alanin works (I've tried up to 2,000,000 steps).
I tried "twoAwayX yes", but that didn't help. I also tried turning off PME, temperature regulation, pressure regulation, and RATTLE, but no luck.
Technical details: The machine with the GeForce is 64-bit, the Quadro machine is 32-bit. I'm using a CVS version of NAMD that I downloaded on June 23. I tried compiling with g++ and icc, but both versions hang. The Nvidia driver version for both machines is 180.22.
Any help is appreciated.


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