Ravishankar Sundararaman

Please post the log files for the spin-polarized example. The computational cost does go up by a factor of 2 for the additional spin channel, and could be increasing further...

I tested building the 1.7.0 release code with GSL 2.7 and did not encounter any issues. I also checked that I have not made any changes to the build system...

Sorry, I must have misread the cmake line before. Can you post the contents of the /home/cbu/gsl directory? I suspect that it's not finding the required files there, and looking...

Can you do a find on that directory instead so that we can see the contents within as well?

Hi Yawang, I'm not familiar with your job submission system (BSUB), this is likely an issue with how the job file is requesting resources. My guess is that you have...

In terms of thread performance, indeed you are hitting the limit before 28 threads / process. If your cluster nodes are 2 processors with 14 cores each, I'd recommend using...

I see, in that case, you should just follow the advice of your cluster admins on the best practices for hybrid mpi-threads jobs. Ask them how best to run the...

You need to add the option `useConstraints yes` to your vibrations command in order for the move flags to take effect. See http://jdftx.org/CommandVibrations.html. Best, Shankar

Yes, should be fine. Note that the centralDiff will double the number of calcs needed; turn it off if you want to reduce costs further.

That's pretty typical for Fermi / Gauss smearing. While the TS is non-negligible, the difference in TS for reaction / adsorption energies usually works out to be small. So, test...