[gmx-developers] innerc to forcebuf: Energy is still zero
Mehmet Suezen
suzen at theochem.tu-muenchen.de
Wed Apr 3 18:47:57 CEST 2002
> David van der Spoel spoel at xray.bmc.uu.se
> Thu, 28 Mar 2002 17:00:23 +0100 (CET)
> In force.c, the innerloops are called with:
> do_fnbf(fp,cr,fr,x,f,md,
> fr->bBHAM ? grps->estat.ee[egBHAM] : grps->estat.ee[egLJ],
> grps->estat.ee[egCOUL],box_size,nrnb,
> lambda,&epot[F_DVDL],FALSE,-1);
> The energies are stored in grps->estat.ee[egBHAM] or grps->estat.ee[egLJ]
> and grps->estat.ee[egCOUL] (this is to support multiple energy groups)
>
> In md.c these terms are summed using a call to sum_epot:
> /* Sum the potential energy terms from group contributions */
> sum_epot(&(parm->ir.opts),grps,ener);
>
> This function is in tgroup.c
>
> Groeten, David.
Dear Developers,
I have been strugling to figure out why after I've added new pair
potential
in to code, BHAM and new potential energies are appeared as zero, but
not
in case LJ.in my tests;
- neighborhood lists are constructed
- correct loops selected,correct values of parameters passes in to loops
- calculations and variables appeared proper during innerloops
executions (from print statements)
- as David pointed out above; only lj values printed in energy arrays.
Do you have any idea for this strange bug that I may introduce,
any comment would d be very helpful?.
thanks in advance
mehmet
PS: I suspect with an other point at ns.c when I choose LJ potential I
have such parameters
and bHaveLJ:
i is 0 bHaveLJ at ns.c 1 and frBHAM 0 frBHAMLJ 0
BHAMA(fr->nbfp,fr->ntype,i,j) is 0.352207
BHAMB(fr->nbfp,fr->ntype,i,j) is 2.721594
BHAMC(fr->nbfp,fr->ntype,i,j) is 2.723626
C6(fr->nbfp,fr->ntype,i,j) is 2.723626
C12(fr->nbfp,fr->ntype,i,j) is 0.352207
i is 0 bHaveLJ at ns.c 1 and frBHAM 0 frBHAMLJ 0
BHAMA(fr->nbfp,fr->ntype,i,j) is 2.721594
BHAMB(fr->nbfp,fr->ntype,i,j) is 0.795933
BHAMC(fr->nbfp,fr->ntype,i,j) is 0.795933
C6(fr->nbfp,fr->ntype,i,j) is 2.721594
C12(fr->nbfp,fr->ntype,i,j) is 0.795933
i is 1 bHaveLJ at ns.c 1 and frBHAM 0 frBHAMLJ 0
BHAMA(fr->nbfp,fr->ntype,i,j) is 0.584641
BHAMB(fr->nbfp,fr->ntype,i,j) is 0.000000
BHAMC(fr->nbfp,fr->ntype,i,j) is 2.756883
C6(fr->nbfp,fr->ntype,i,j) is 2.721594
C12(fr->nbfp,fr->ntype,i,j) is 0.795933
i is 1 bHaveLJ at ns.c 1 and frBHAM 0 frBHAMLJ 0
BHAMA(fr->nbfp,fr->ntype,i,j) is 0.000000
BHAMB(fr->nbfp,fr->ntype,i,j) is 0.000000
BHAMC(fr->nbfp,fr->ntype,i,j) is 0.000000
C6(fr->nbfp,fr->ntype,i,j) is 2.756883
C12(fr->nbfp,fr->ntype,i,j) is 0.584641
if I choose buck, why also LJ parameters passed? *Is this a bug or
could affect potential energy calculations.
i is 0 bHaveLJ at ns.c 1 and frBHAM 1 frBHAMLJ 0
BHAMA(fr->nbfp,fr->ntype,i,j) is 84170000000.000000
BHAMB(fr->nbfp,fr->ntype,i,j) is 152.207000
BHAMC(fr->nbfp,fr->ntype,i,j) is 0.002248
C6(fr->nbfp,fr->ntype,i,j) is 0.002248
C12(fr->nbfp,fr->ntype,i,j) is 84170000000.000000
i is 0 bHaveLJ at ns.c 1 and frBHAM 1 frBHAMLJ 0
BHAMA(fr->nbfp,fr->ntype,i,j) is 1034469.617000
BHAMB(fr->nbfp,fr->ntype,i,j) is 47.959330
BHAMC(fr->nbfp,fr->ntype,i,j) is 0.006825
C6(fr->nbfp,fr->ntype,i,j) is 152.207000
C12(fr->nbfp,fr->ntype,i,j) is 0.006825
i is 1 bHaveLJ at ns.c 1 and frBHAM 1 frBHAMLJ 0
BHAMA(fr->nbfp,fr->ntype,i,j) is 1034469.617000
BHAMB(fr->nbfp,fr->ntype,i,j) is 47.959330
BHAMC(fr->nbfp,fr->ntype,i,j) is 0.006825
C6(fr->nbfp,fr->ntype,i,j) is 1034469.617000
C12(fr->nbfp,fr->ntype,i,j) is 47.959330
i is 1 bHaveLJ at ns.c 1 and frBHAM 1 frBHAMLJ 0
BHAMA(fr->nbfp,fr->ntype,i,j) is 169512.294000
BHAMB(fr->nbfp,fr->ntype,i,j) is 28.464078
BHAMC(fr->nbfp,fr->ntype,i,j) is 0.020719
C6(fr->nbfp,fr->ntype,i,j) is 0.006825
C12(fr->nbfp,fr->ntype,i,j) is 1034469.617000
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