search

henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.
Other
130 stars 85 forks source link

VASPSol with GPU version of VASP #40

Open carnachion opened 4 years ago

carnachion commented 4 years ago

Dear developers,

As reported in the VASP Forum ( https://www.vasp.at/forum/viewtopic.php?f=7&t=17564 ), there is a problem with the VASPSol implementation and the GPU version of VASP. The solvent subroutine is only called after the SCF cycle is converged, not at every step as in the CPU version. This gives different results between the CPU and GPU versions, making the VASPSol unusable at the VASP GPU version. As the performance advantages of the GPU version are striking, it would be very useful to take a look at this bug, although, I don't know if it is on the VASP side or the VASPSol plugin.

Yours sincerely, James Almeida.

yuhanmei95 commented 4 years ago

Hi, I got the same issue...have you got any idea about this? Thanks!

ericfonseca95 commented 1 year ago

Hi Everyone,

I am a member of the Hennig Research Group. We are currently working on a VASPsol GPU patch for all VASP versions. 5.4.4 - 6.3.2. Thank you all for your patience and we will post updates as functionality becomes available.

Eric Fonseca

zduan813 commented 1 year ago

Hi Everyone,

I am a member of the Hennig Research Group. We are currently working on a VASPsol GPU patch for all VASP versions. 5.4.4 - 6.3.2. Thank you all for your patience and we will post updates as functionality becomes available.

Eric Fonseca

Hi Eric,

I am wondering what is the status of Vaspsol GPU? Is it coming out any soon? Really looking forward to it.

Zhiyao

UmmiAyaan commented 3 months ago

Could you please share the VASP Sol patch file for VASP 6.4?