[gmx-developers] short range energies
Mehmet Suezen
suzen at theochem.tu-muenchen.de
Wed Mar 20 20:35:30 CET 2002
David van der Spoel wrote:
>
> On Wed, 20 Mar 2002, Mehmet Suezen wrote:
>
> >Dear Gromacs Developers,
> >Where short range energies are written in to a file and calculated?
> Calculated in force (or fnbf to be more precise) and written in mdebin.
>
> Or do I misunderstand you?
>
> Groeten, David.
My intention was trace back why my potential energies are printed as
zero in
energy files. Here is my prints from mdrun, potential energies *(in my
case 13,14,15
element of ener[] is zero all the time. Parameters are passing. But I'd
like to
know where exactly those potential actually called, in order to check
the source
of my problem.
MDRUN out
--------------------------------------------
frnbfp at force.c 0
functype[0] at force.c 14
functype[1] at force.c 14
functype[2] at force.c 14
functype[3] at force.c 14
frbBHAM at force.c 0
frbNEW at force.c 0
idef>iparams at force.c par 0 is 872362571.000000
idef>iparams at force.c par 0 is 872362571.000000
idef>iparams at force.c par 0 is 872362571.000000
idef>iparams at force.c par 1 is 10721.594200
idef>iparams at force.c par 1 is 10721.594200
idef>iparams at force.c par 1 is 10721.594200
idef>iparams at force.c par 2 is 10721.594200
idef>iparams at force.c par 2 is 10721.594200
idef>iparams at force.c par 2 is 10721.594200
idef>iparams at force.c par 3 is 1756.882943
idef>iparams at force.c par 3 is 1756.882943
idef>iparams at force.c par 3 is 1756.882943
fr>bBHAM at force.c after mk_nbfp call 1
fr>bNEW at force.c after mk_nbfp call 0
in tgroup sum_epot() epot[F_LR] 0.000000 epot[F_BHAM] 0.000000
epot[F_NEW] 0.000000
ener[i] at md.c 0.000000 and i is 0
ener[i] at md.c 0.000000 and i is 1
ener[i] at md.c 0.000000 and i is 2
ener[i] at md.c 0.000000 and i is 3
ener[i] at md.c 0.000000 and i is 4
ener[i] at md.c 0.000000 and i is 5
ener[i] at md.c 0.000000 and i is 6
ener[i] at md.c 0.000000 and i is 7
ener[i] at md.c 0.000000 and i is 8
ener[i] at md.c 0.000000 and i is 9
ener[i] at md.c 0.000000 and i is 10
ener[i] at md.c 0.000000 and i is 11
ener[i] at md.c 0.000000 and i is 12
ener[i] at md.c 0.000000 and i is 13
ener[i] at md.c 0.000000 and i is 14
ener[i] at md.c 0.000000 and i is 15
ener[i] at md.c 0.000000 and i is 16
ener[i] at md.c 0.000000 and i is 17
ener[i] at md.c -1095.985492 and i is 18
ener[i] at md.c 0.000000 and i is 19
ener[i] at md.c 0.000000 and i is 20
ener[i] at md.c 0.000000 and i is 21
ener[i] at md.c 0.000000 and i is 22
ener[i] at md.c 0.000000 and i is 23
ener[i] at md.c 0.000000 and i is 24
ener[i] at md.c 0.000000 and i is 25
ener[i] at md.c 0.000000 and i is 26
ener[i] at md.c 0.000000 and i is 27
ener[i] at md.c 0.000000 and i is 28
ener[i] at md.c 0.000000 and i is 29
ener[i] at md.c 0.000000 and i is 30
ener[i] at md.c 0.000000 and i is 31
ener[i] at md.c 0.000000 and i is 32
ener[i] at md.c 0.000000 and i is 33
ener[i] at md.c 0.000000 and i is 34
ener[i] at md.c -1095.985492 and i is 35
---------------------
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