My Community

Dear Colleague,
I tired to use VASPSol program with VASP. I compiled the VASP with VASPSol as instructed in VASPSol web page. During the compilation there was no problem. But, while using the program for one simple example calculation the program stops with Segmentation error, the error looks as below,

Signal: Segmentation fault (11)
vasp.5.3/vasp(__pot_lpcm_k_MOD_vcorrection_lpcm+0x1b9) [0x650549]
vasp.5.3/vasp(__pot_k_MOD_vcorrection+0x5f0)
vasp.5.3/vasp(__pot_MOD_potlok+0xd2d)
Signal: Segmentation fault (11)

I am using openmpi in rocks cluster.

Did any one using VASPSol? can any one help me to fix this problem?

With thanks,
K. Senthilkumar

Looks like almost no one is using VASPSOL. I am also searching around for answers. It seemed to run on version 5.4.4a, (not 5.4,4) without any additional patches, but the results for any solvent but water were impossibly small. If you are running water as solvent, you should be able to make it work.

If anyone has experience with organic solvents, please contact me!

Currently at the VASP team we are not able to provide support for VASPSol.
Perhaps you can try to ask your question on the VASPSol github page:
https://github.com/henniggroup/VASPsol

Kind regards,
Henrique Miranda