[gmx-users] PME accuracy

Vincent Ballenegger vcb25 at cam.ac.uk
Fri May 9 12:34:01 CEST 2003

David wrote:

>If you subtract the order=6 curve from the order=4 curve you have an almost perfect cosine
>function, with constant amplitude. Could you please do another set of
>tests after modifying and recompiling the code? Modify the pme.c file
>around line 3463 (routine gather_f_bsplines)
>        if (order == 4) {
>          for(ithy=norder; (ithy<norder1); ithy++,j0++) {
>change the code to:
>        if (order == -1) {
>          for(ithy=norder; (ithy<norder1); ithy++,j0++) {
>And run the tests again... Just to check that I haven't optimized too
>much there...
Dear David,

I introduced this modification in pme.c, but the results remain the same.

I noticed however the following warning message during compilation:
      libtool: link: warning: library `/usr/local/lib/libsrfftw.la' was 
(The file libsrfftw.la is however present in /usr/local/lib/).
Is this a serious problem is my configuration?


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