Posts getting deleted?

[Alex Findlater]

Hi Lucas,

I tried replying to your request for the input file in the previous thread a few days ago, however my posts keep getting deleted.  I am not sure why.

Anyway, I am using 512 nodes with c64 for the following input:

include c_c10h16_none_0_energy.sys
trialfunc { include c_c10h16_none_0_energy_vmc-opt7.hf.wfout }

method { VMC
nblock 200
nconfig 16
nstep 100
timestep 1.0
label VMC1
readconfig  c_c10h16_none_0_energy_vmc-opt7.2.config
storeconfig c_c10h16_none_0_energy_vmc-opt8.1.config }

Thanks,

-Alex

[Alex Findlater]

PS

The system is C10H16 (adamantane)

[Lucas Wagner]

Hi Alex,

Sorry about that, it appears that google group's spam filter is a little overzealous.

Since your system only has ~46 electrons, and you're running on 32,000 threads, yes, I'd expect the checkpoints to dominate over the actual computation for your settings.

I will point out that as of a few years ago, you pretty much never need to put most of those options into VMC. In fact, I think you would find better performance by just doing

method { VMC }

include c_c10h16_none_0_energy.sys
trialfunc { include c_c10h16_none_0_energy_vmc-opt7.hf.wfout }

It should automatically choose settings such that the nstep is 1000, nconfig is 1, storeconfig/readconfig is filename.config, and some other reasonable defaults. See the documentation for details.

After a few years of observations, it seems to me that it's too difficult for average users to choose all these parameters in an effective way, which is why we added in reasonable defaults. I even find that when I use the program, the defaults are better than what I would do, mostly because I'm thinking about other things when I use the program..

Lucas

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