FFT error in mpi version

Message

bth20 · #1 Post by **bth20** » Wed Sep 14, 2005 10:42 am

Hi

I am running the mpi version of VASP.

On a recent job, I got the error message:

ERROR in FFT3RC: this version does not support the required half grid mode

Does anyone know what this means exactly? Is there something I should change before compiling?

thanks

Ben

PS, the INCAR was simple:

SYSTEM = 001-013
ISMEAR = 0
SIGMA = 0.1
PREC = High
NELM = 200
NELMIN = 4
NBANDS = 130
EDIFF = 1.0e-5
EDIFFG = 1.0e-4
ISPIN = 1
NSW = 0

konglt · #2 Post by **konglt** » Thu Sep 15, 2005 1:04 pm

It seems that you should not switch on the -DNGXhalf and/or -DNGZhalf while compiling the code. Try to compile the vasp code without the above two flags and run again.

#3 Post by **admin** » Fri Sep 16, 2005 8:58 am

please do not mix up the half-grid precompiler options:
-DNGXhalf for a SERIAL executable
-DNGZhalf for the PARALLEL executable
of vasp

acadien · #4 Post by **acadien** » Thu Jan 31, 2013 8:58 pm

Using the latest version of ifort (13.0.1 20121010) and MKL (2013.1.117) I have run into the same error:

ERROR in FFT3RC: this version does not support the required half grid mode

While removing the DNGXhalf and DNGZhalf will result in a working VASP code it also ensures that any CHGCAR, CHG or PARCHG files you generate will have symmetry problems and be unusable.

To fix this I had to compile the libfftw3xf library located in ${MKLPATH}/interfaces/fftw3xf, intel provides a makefile. Link directly to the .a file generated, by setting in the VASP makefile FFT3D = ${PATH_TO_libfftw3xf_intel.a}.

Hope this helps some other people.