[CPMD-list] error while calculating the dipole moment

Fri Oct 20 17:58:20 CEST 2006

On Fri, 20 Oct 2006, Alexandr Isayev wrote:

AI> Dear Weijie,
AI> Could you please try this keyword instead. I never had a problem like that.
AI> 
AI> DIPOLE DYNAMICS WANNIER SAMPLE
AI>  20
AI> 
AI> Your keyword combination seems to be incorrect.

don't think so. please look at the code in control.F
both inputs should have the same result.

        ELSE IF (INDEX(LINE,'DIPO').NE.0 .AND.
     *           INDEX(LINE,'DYNA').NE.0) THEN
C..Store Dipole moments
          TDIPD=.TRUE.
          IF(INDEX(LINE,'WANNIER').NE.0) TWANN=.TRUE.
          IF(INDEX(LINE,'SAMPLE').NE.0) THEN
            LINEOLD=LINE
            READ(IUNIT,ERR=99,END=99,FMT=LINEFOR) LINE
            CALL READSI(LINE,1,IE,NPDIP,ERREAD)
            IF(ERREAD) GOTO 99
          ENDIF
          GOTO 10
        ELSE IF (INDEX(LINE,'WANNIER').NE.0 .AND.

i would suspect, that this is a miscompile
that results in memory corruption (perhaps
 a missing -DPOINTER8 or so).

weijie,
can you please post the config section of your makefile.

cheers,
  axel.

AI> 
AI> Sincerely,
AI> Alexandr
AI> 
AI> 
AI>  
AI> 
AI> 
AI> Thursday, October 19, 2006, 10:21:51 PM, you wrote:
AI> 
AI> h> Dear CPMDers£¬
AI> 
AI> h> I'm now doing a CP MD for a system of 31 H2O and 1 HCl molecules at 300K.
AI> h> It runs quite well for a few picoseconds. When I remember to calculate the
AI> h> dipole moment, so I add the following keywords in the input file and then restart.
AI> h>   DIPOLE DYNAMICS WANNIER
AI> h>   DIPOLE DYNAMICS SAMPLE
AI> h>     20 
AI> 
AI> h>    But the  TOTAL INTEGRATED ELECTRONIC DENSITY in the output file becomes zero,
AI> h> and the EKINEC also becomes zero, 
AI> h> ---------------------------------------------------------------------------------------
AI> h>   TOTAL INTEGRATED ELECTRONIC DENSITY
AI> h>     IN G-SPACE =                                         0.000000
AI> h>     IN R-SPACE =                                         0.000000
AI> 
AI> h>  (K+E1+L+N+X)           TOTAL ENERGY =         -243.35707846 A.U.
AI> h>  (K)                  KINETIC ENERGY =            0.00000000 A.U.
AI> h>  (E1=A-S+R)     ELECTROSTATIC ENERGY =         -243.35707846 A.U.
AI> h>  (S)                           ESELF =          408.25093361 A.U.
AI> h>  (R)                             ESR =            8.15805762 A.U.
AI> h>  (L)    LOCAL PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
AI> h>  (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
AI> h>  (X)     EXCHANGE-CORRELATION ENERGY =            0.00000000 A.U.
AI> h>          GRADIENT CORRECTION ENERGY =             0.00000000 A.U.
AI> h>  
AI> h>        NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
AI> h>      82001  0.00000   472.9    -243.35708    -242.51657    -242.51657   0.345E+02   14.87
AI> h>      82002  0.00000  2124.3    -244.10715    -242.51947    -242.51947   0.345E+02    9.70
AI> h>      82003  0.00000  5305.3    -245.56679    -242.52490    -242.52490   0.346E+02    9.65
AI> h>      82004  0.00000  9665.9    -247.63808    -242.53218    -242.53218   0.346E+02    9.63
AI> h>      82005  0.00000 14567.1    -250.17680    -242.54056    -242.54056   0.347E+02    9.69
AI> h>      82006  0.00000 19123.5    -253.00362    -242.54942    -242.54942   0.348E+02    9.67
AI> h> ------------------------------------------------------------------------------------------
AI> h> finally the program stops with
AI> 
AI> h>   "PROGRAM STOPS IN SUBROUTINE DETERM| ILLEGAL RESULTS [PROC=   1]"
AI> 
AI> h>    Would you please help me to fix it ? The input and output files are also attached.
AI> h> And the version of CPMD used is 3.11.1. I run it on the IBM eServer platform,
AI> h> with  Intel(R) Fortran Compiler for Intel(R) EM64T-based applications
AI> h> (Version 9.1  ,Build 20060707 ,Package ID: l_fc_c_9.1.036).
AI> 
AI> h>    Dr. Axel Kohlmeyer once suggested that ddipo.F is one of the files that get
AI> h> easily miscompiled by some compilers, so ddipo.F and wrener.F are preprocessored
AI> h> with cpp and then compiled with -O0 option.
AI> 
AI> h> Thanks in advance.                              
AI> 
AI> h> Sincerely yours,
AI> 
AI> h> Weijie Hua
AI> h> Institute of Theoretical and Computational Chemistry,
AI> h> Key Laboratory of Mesoscopic Chemistry,
AI> h> School of Chemistry and Chemical Engineering,
AI> h> Nanjing University,Nanjing 210093,
AI> h> P.R.China
AI> h> Email:huawj at itcc.nju.edu.cn
AI> h> 2006-10-20
AI> 
AI> 
AI> 
AI> -------------------------------------------------------
AI> Alexandr Isayev,
AI> Graduate Research Assistant, and System Administrator
AI> @ Computational Center for Molecular Structure
AI> and Interactions (CCMSI),
AI> Jackson State University,
AI> Jackson, MS USA
AI>    Tel:  +(601) 979-1134
AI> e-mail:  alex(at)ccmsi.us
AI>    Web:  http://www.ccmsi.us
AI> --------------------------------------------------------
AI> 
AI> _______________________________________________
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AI> http://cpmd.org/mailman/listinfo/cpmd-list
AI> 

-- 
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