Hi,
Using vasp 5.2.11a I can successfully do single-point (NSW=0) DFT-D2 calculations, however geometry optimizations always crash at the end of the second step (meaning, after the SCF has converged but before the energy F=... E=... is printed out).
This only happens then DFT-D2 is enabled, standard PBE works fine. This happens for any system I try, including simply two H atoms in a cell and it occurs on a range of computers using the Intel and PGI compilers.
Strangely, if I compile it on my desktop (linking against a version of MPICH I installed) with the Intel compilers then geometry optimizations work well with DFT-D2.
The crash also happens when the serial version of the code is run.
My desktop has ifort V11, vs. ifort V12 on the cluster I'm using... are there known issues with this version of ifort and the DFT-D2 code in VASP?
Thank you.
VASP crashses on DFT-D2 geometry optimization
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ermd
VASP crashses on DFT-D2 geometry optimization
Last edited by ermd on Fri Apr 08, 2011 10:27 am, edited 1 time in total.
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mrossi
VASP crashses on DFT-D2 geometry optimization
I've been encountering the same problem, built with ifort (11.1.072) and using OpenMPI. I haven't had any success tweaking the system to run yet, but if I find a solution, I'll let you know.
Last edited by mrossi on Thu May 12, 2011 3:01 am, edited 1 time in total.
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cmuhich
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VASP crashses on DFT-D2 geometry optimization
Does anyone have a solution to this problem? Im runnign into it as well
Last edited by cmuhich on Wed Jan 30, 2013 12:39 am, edited 1 time in total.
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admin
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VASP crashses on DFT-D2 geometry optimization
This behavior is not reproduced. Please display POSCAR and INCAR.
Last edited by admin on Wed Jan 30, 2013 12:10 pm, edited 1 time in total.