I am experiencing a similar problem. When I run simulations for a triclinic
case I get nan values in the output from comute_hnemd, compute_dos, compute_shc
as well as dump_thermo so this problem seems to be quite general in nature. I
am running a few simulations for a orthogonal cell, but these are not finished.
Do you want me to send you the input files?
From: <gpumd-bounce@xxxxxxxxxxxxx> on behalf of Bruce Fan <brucenju@xxxxxxxxx>
Reply-To: "gpumd@xxxxxxxxxxxxx" <gpumd@xxxxxxxxxxxxx>
Date: Friday, 24 January 2020 at 18:49
To: "gpumd@xxxxxxxxxxxxx" <gpumd@xxxxxxxxxxxxx>
Subject: [gpumd] Re: Question about EMD and triclinic boxes
Hi Fredrik, Could you send all the inputs for the triclinic case? And the
latest developing version is used?
Fredrik Eriksson <freeriks@xxxxxxxxxxx<mailto:freeriks@xxxxxxxxxxx>> 于
I'm trying to run the EMD method using the built in MoS2 potential. For
orthogonal boxes it works fine
1350 744 5 0 0 0
1 1 1 28.33917984 27.26938851539536 31.0
but if the box is triclinic
1350 744 5 1 0 0
1 1 1 28.33917984 0.0 0.0 0.0 27.26938851539536 0.0 0.0 0.0 31.0
it seem to output -nan and inf in column 7-11 in the hac.out file.
Is this a bug or a feature? Can I still trust the hac results and compute the
thermal conductivity manually?