My Community

I found a problem in my VASP parallel calculations. I calculated a Al (110) slab by using 10 processors for k-points of 3X3X1. The calculation
went well. But when I tried to use 12 processors for the same structure,
I failed. I also tried to use 10 processors for 4X4X1 k-points, I failed
either.
I checked the OUTCAR file, the tail line is as follows:

> ..........................................................................
> .
> .
> .
>
> maximum number of plane-waves: 10660
> maximal index in each direction:
> IXMAX= 10 IYMAX= 15 IZMAX= 15
> IXMIN=-10 IYMIN=-15 IZMIN=-15
> NGX is ok and might be reduce to 42
> NGY is ok and might be reduce to 62
> NGZ is ok and might be reduce to 62
> real space projection operators:
> total allocation : 35860.19 KBytes
> max/ min on nodes : 35860.19 35860.19
>
> parallel 3dFFT wavefunction:
> minimum data exchange during FFTs selected (reduces bandwidth)
> parallel 3dFFT charge:
>
> /STOP HERE/ and /nothing follows !
> /...............................................................................................
>
> I recomplied the VASP,
> I noticed something as follows:
> ...............................................................................
> fft3dlib.f90(4763) : (col. 12) remark: loop was not vectorized:
> existence of vector dependence.
> fft3dlib.f90(4784) : (col. 12) remark: loop was not vectorized:
> vectorization possible but seems inefficient.
> fft3dlib.f90(4816) : (col. 9) remark: loop was not vectorized: not inner
> loop.
> fft3dlib.f90(4818) : (col. 12) remark: loop was not vectorized:
> vectorization possible but seems inefficient.
> fft3dlib.f90(4840) : (col. 9) remark: loop was not vectorized: not inner
> loop.
> fft3dlib.f90(4843) : (col. 25) remark: loop was not vectorized:
> unsupported loop structure.
> ............................................................................................................
>
> I need your help for this problem. thanks.
>
> Yushan

have you included the parallel version of the fft-libs when you compiled vasp?

Sir, I did not include the parallel version fft-libs. but how can I get such libs. thanks

sorry, my mistake, there compilation remarks are just REMARKS concerning the vectorization of the code, you can simply ignore them, they certainly are not the reason why vasp stopped.
what are the error messages written in the job.stdout file?