Files prepared and density convergence / ELF calculation put into the queue on 32 nodes with 8 ppn and a walltime of 36 hours.
Density successfully converged, however I forgot to add prtelf 1 so no elf was printed. In order to do things exactly the same as mz84 and mz133, the calculation is being rerun with prtelf 1 added in. I know this is a slight waste of computational time, but I want to be consistent.
Density successfully converged after 15 SCF steps and ELF printed.
Final etot = -969.20481649899 Hartrees.
Final diff in etot = 2.074E-10.
nkpt = 258.
natom = 124.
nband = 252.
ngfft = 200 45 100.
ecut = 25 Hartrees.
Run on 32 nodes, 8 ppn.
It took 32543.7 seconds per processor = 9 hours 2 minutes
Size of abinit ELF output file: 7.6 mb
Size of ELF vesta file: 20.7 mb
Next step is to converge the WFK and print the PDOS. Considering the memory problems of the others, I'm going to start right off with 64 nodes, 4 ppn, 24 hours.
The calculation ran a few days ago, however it did not run to completion. Instead it ran out of memory while apparently converging the wavefunction before angular analysis. A few things to note:
- It needs 627.775 Mbytes of memory.
- It still says the the unit cell is not primitive.
- It DID have pvmem=5GB on.
- Despite that, it died faster than laqnoh (in terms of what was written in the log file).
Will report back on meeting with Josh.
I'm running a few diagnostic calculations with Laqnoh. See page for more details.
Alex took a look at the abinit generated ELFs and the whole induced inert pair stuff is not at all present. Because we trust the ELFs from abinit a lot more than those from LMTO this means that this part of the story is simply gone. Kinda sucks, but it's better to be right.
Using Laqnoh I've determined that an 84 k-point grid is roughly the limit of the normal memory carver nodes. It also appears to be resolved enough for our purposes, therefore I'm putting two jobs into the queue for laqnib based on the specs of the successful Laqnoh calculations.
Wow, over a month after I put the first two jobs into the queue, both have run and been killed by various errors relating to nersc maintenance and upgrading. Two new jobs have been submitted. I'm glad this isn't a priority job.
Te coordination examined with Shape. See Shape Calculations for more information.
Just taking a look at results from this calculation now. Of course it ran but died immediately due to an "unknown error":
mpirun was unable to start the specified application as it encountered an error:
Error name: Unknown error: 1
when attempting to start process rank 0.
I'm putting it back in the queue. If this happens again I'll take a closer look at things.
The calculation finally ran, and printed all but two PDOS files, as expected. A fill in calculation is in the queue.
PDOS complete! Hurrah!