[lammps-users] fft error

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1

Hello all,
I’m attempting to install the latest version of Lammps on a cluster running Intel’s cluster mkl. Below is my Makefile.intel, where I use the native FFT_INTEL fft libraries. Compilation goes fine, however when attempting to run a simple minimization I get:

LAMMPS (12 Feb 2007)

Scanning data file …

4 = max bonds/atom

6 = max angles/atom

14 = max dihedrals/atom

1 = max impropers/atom

Reading data file …

1 by 1 by 4 processor grid

36601 atoms

25889 bonds

18347 angles

10846 dihedrals

691 impropers

Finding 1-2 1-3 1-4 neighbors …

4 = max # of 1-2 neighbors

7 = max # of 1-3 neighbors

17 = max # of 1-4 neighbors

19 = max # of special neighbors

3807 atoms in group solute

32794 atoms in group solvent

.

2

I would just use FFTW; I doubt you will see much performance
difference. Re: the error you see, I don't understand it, since
it appears to be happening mid-way thru the calculation, so that
ZFFT1D was called successfully for a while.

Steve