CP2K Hangs

Matt W MattWa... at gmail.com
Fri Apr 24 15:51:29 UTC 2015


nothing is obviously wrong with your input that I can see. Maybe (i) 
problem with the executable (ii) problem with cell size.

To start debugging -
You say you can run NVE - can you run NVT as you've got it set up?
Can you run a cell optimization, maybe just a few steps, to check that the 
stress tensor/cell volume change is working OK.


On Friday, April 24, 2015 at 12:52:48 PM UTC+1, Manav Kumar wrote:
> Hi users and developers,
> This is my first project using CP2K, so I'm sorry in advance if some of 
> the things I say might be wrong.
> I am currently trying to generate a trajectory for a simulation of 
> diacetone diperoxide (DADP) using a NPT ensemble. I am attaching the input 
> file, and the submit script below.
> The HPC that I am using has a CP2K module. I performed a wave-function 
> optimization, geometry optimization, cell optimization, and a NVE ensemble 
> calculation all using the module. However, now that I am running the NPT 
> calculation using the module it seems to hang. It reads in all the 
> parameters from a previous restart file, it starts to initiate the process 
> but gets stuck in the SCF optimization routine. It doesn't print an error 
> message, it just stays at that position until the wall time comes along and 
> kills the process. Sometimes it completes a lot of SCF optimization steps, 
> sometimes it gets through none.
> What I've done so far to try to remedy the problem is that I've tried 
> compiling CP2K myself and running the calculation using that executable 
> instead of the module. I've had a bit more success with my own compiled 
> executable, but even with that it sometimes hangs. The system 
> administrators responsible for the HPC checked the binaries and said that 
> everything was fine.
> Has anyone else had an issue similar to this?
> Best,
> Manav Kumar
> I will attach my input file, output file, and submit script below so that 
> you can see what I have been doing.
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