colvars don't run with minimization ...

From: Leonardo Herrera (ldhz04_at_yahoo.com.mx)
Date: Mon Jun 14 2010 - 19:44:21 CDT

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Hi user's namd
I am runing a minimization with colvar but this don't run. I present my error right away

..
..
..
colvars:   Communicating forces from colvar "cu1503".
colvars:   Done communicating forces from colvar "cu1503".
colvars: Writing trajectory file.
PRESSURE: 0 0 0 0 0 0 0 0 0 0
GPRESSURE: 0 0 0 0 0 0 0 0 0 0
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC
               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG

ENERGY:       0     11407.4732      6796.8368      1612.5872        56.3760        -111995.8078      9691.4608         0.0000         0.0000         0.0000
         -82431.0737         0.0000    -82431.0737    -82431.0737         0.0000

OPENING EXTENDED SYSTEM TRAJECTORY FILE
MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM
LINE MINIMIZER Rcolvars:   Communicating forces from colvar "cu1503".
colvars:   Done communicating forces from colvar "cu1503".
colvars: Writing trajectory file.
PRESSURE: 0 0 0 0 0 0 0 0 0 0
GPRESSURE: 0 0 0 0 0 0 0 0 0 0
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC
               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG

ENERGY:       0     11407.4732      6796.8368      1612.5872        56.3760        -111995.8078      9691.4608         0.0000         0.0000         0.0000
         -82431.0737         0.0000    -82431.0737    -82431.0737         0.0000

OPENING EXTENDED SYSTEM TRAJECTORY FILE
MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM
LINE MINIMIZER REDUCING GRADIENT FROM 6.47241e+08 TO 64724.1
colvars: ----------------------------------------------------------------------
colvars: colvarproxy_namd, step no. 1
colvars: Updating internal data.
colvars: Error: cannot find the total force of atom 9232. Is energy minimization (instead of MD) enabled?
FATAL ERROR: Error in the collective variables module: exiting.
EDUCING GRADIENT FROM 6.47241e+08 TO 64724.1
colvars: ----------------------------------------------------------------------
colvars: colvarproxy_namd, step no. 1
colvars: Updating internal data.
colvars: Error: cannot find the total force of atom 9232. Is energy minimization (instead of MD) enabled?
FATAL ERROR: Error in the collective variables module: exiting.
..
..
..

Can somebody esplain me how can I solve this?
Thanks a lot.

MenB Leonardo David Herrera Zúñiga  POSGRADO EN QUÍMICA  UAMI Biofisicoquímica Universidad Autonoma Metropolitana IztapalapaTel. +52 (55) 5804 4674    ldhz04_at_yahoo.com.mx

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