[gmx-users] cpmd dynamics

Wed Jan 23 19:46:35 CET 2013

Dear user,
              Now I am trying a dynamics of a simple molecule binding with
an halide in gas phase in normal cpmd without any interface of
gromacs-cpmd. But this MD is not running properly after 15 steps. The
output of this MD is following type :
* simple molecular dynamics deltat=4au
  *
 ******************************************************************************

 CAR-PARRINELLO MOLECULAR DYNAMICS

 PATH TO THE RESTART FILES:                                    ./
 RESTART WITH OLD ORBITALS
 RESTART WITH OLD ION POSITIONS
 RESTART WITH LATEST RESTART FILE
 ITERATIVE ORTHOGONALIZATION
    MAXIT:                                                     30
    EPS:                                                 1.00E-06
 MAXIMUM NUMBER OF STEPS:                             10000 STEPS
 PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
 NUMBER OF DISTINCT RESTART FILES:                              1
 TEMPERATURE IS CALCULATED ASSUMING AN ISOLATED MOLECULE
 FICTITIOUS ELECTRON MASS:                               400.0000
 TIME STEP FOR ELECTRONS:                                  5.0000
 TIME STEP FOR IONS:                                       5.0000
 TRAJECTORIES ARE SAVED ON FILE
 TRAJEC.xyz IS SAVED ON FILE
 ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
 ION DYNAMICS:      THE TEMPERATURE IS NOT CONTROLLED
 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
    NUMBER OF SPLINE POINTS:                                 5000

 EXCHANGE CORRELATION FUNCTIONALS
    LDA EXCHANGE:                        SLATER (ALPHA = 0.66667)
    LDA CORRELATION:                             LEE, YANG & PARR
       [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
    GRADIENT CORRECTED FUNCTIONAL
    DENSITY THRESHOLD:                                1.00000E-08
    EXCHANGE ENERGY
       [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
       PARAMETER BETA:                                   0.004200
    CORRELATION ENERGY
       [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]

 ***     DETSP| SIZE OF THE PROGRAM IS    8564/ 219400 kBYTES ***

 >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
 TOTAL INTEGRATED ELECTRONIC DENSITY
    IN G-SPACE =                                        32.000000
    IN R-SPACE =                                        32.000000

 (K+E1+L+N+X)           TOTAL ENERGY =          -67.09114118 A.U.
 (K)                  KINETIC ENERGY =           51.98353287 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =          -47.02753506 A.U.
 (S)                           ESELF =           51.53004455 A.U.
 (R)                             ESR =            2.07472788 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -60.56675780 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =            5.23968996 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =          -16.72007115 A.U.
         GRADIENT CORRECTION ENERGY =            -0.91529031 A.U.

       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM
  DIS    TCPU
         1  0.03372     1.3     -67.09114     -67.09110     -67.05738
0.219E-07    4.12
 FILE TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
 FILE TRAJEC.xyz EXISTS, NEW DATA WILL BE APPENDED
         2  0.08543     4.3     -67.14733     -67.14719     -67.06176
0.331E-06    4.13
         3  0.09756     7.5     -67.15818     -67.15793     -67.06037
0.153E-05    4.09
         4  0.08281     9.7     -67.14102     -67.14070     -67.05789
0.431E-05    4.09
         5  0.07448    10.6     -67.13244     -67.13209     -67.05761
0.912E-05    4.13
         6  0.07775    10.3     -67.13636     -67.13602     -67.05827
0.160E-04    4.10
         7  0.07992     9.3     -67.13746     -67.13715     -67.05723
0.247E-04    4.12
         8  0.07661     8.0     -67.12951     -67.12925     -67.05263
0.344E-04    4.12
         9  0.07345     6.8     -67.11278     -67.11255     -67.03910
0.444E-04    4.12
        10  0.07518     6.3     -67.07105     -67.07084     -66.99566
0.540E-04    4.12
        11  0.08715     6.5     -66.93991     -66.93970     -66.85254
0.633E-04    4.13
        12  0.12795     7.5     -66.50634     -66.50609     -66.37814
0.724E-04    4.11
        13  0.26154     9.1     -65.05321     -65.05291     -64.79136
0.826E-04    4.14
        14  0.69724    10.9     -60.05817     -60.05781     -59.36057
0.945E-04    4.15
        15  1.85716    12.3     -40.98691     -40.98650     -39.12934
0.109E-03    4.15
        16      NaN     NaN           NaN           NaN           NaN
0.124E-03    3.78
        17      NaN     NaN           NaN           NaN           NaN NaN
         3.78
        18      NaN     NaN           NaN           NaN           NaN NaN
         3.78
        19      NaN     NaN           NaN           NaN           NaN NaN
         3.80
        20      NaN     NaN           NaN           NaN           NaN NaN
         3.77
        21      NaN     NaN           NaN           NaN           NaN NaN
         3.77
        22      NaN     NaN           NaN           NaN           NaN NaN
         3.78
        23      NaN     NaN           NaN           NaN           NaN NaN
         3.78

I have used the following MD input in cpmd -----

&CPMD
MOLECULAR DYNAMICS CP
ISOLATED MOLECULE
RESTART WAVEFUNCTION COORDINATES LATEST
TRAJECTORY XYZ
&END

QUENCH BO
ANNEALING IONS
0.99
TEMPERATURE
300
EMASS
600.
TIMESTEP
5.0
MAXSTEP
10000
TRAJECTORY SAMPLE
0
STORE
100
RESTFILE
1
&END

&DFT
FUNCTIONAL BLYP
&END

&SYSTEM
ANGSTROM
POISSON SOLVER TUCKERMAN
SYMMETRY
0
SYMMETRY
0
CELL
11.0 1.0 1.0 0 0 0
CUTOFF
70.0
CHARGE
-1.0
ENERGY PROFILE
&END

Plz, help me to solve my problem.

best regards,
Debashis.

-- 
*Debashis Sahu*
*Central Salt and Marine Chemical Research Institute*
*Bhavnagar, Gujarat*
*India, 364002.*