[CPMD-list] some bugs in the "PATH SAMPLING" option

[Juerg Hutter]

Thanks a lot.
The chnages should appear in the next version of CPMD.

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Tue, 11 Sep 2007, Titus Van Erp wrote:

> Hi,
>
> I am using 'transition interface sampling' via my own program that
> communicates with cpmd via the "PATH SAMPLING" option. However, to let
> it work I had to change the cpmd code a bit due to 2 bugs that I found
> in the cpmd code (latest version 3.11.1). I list them here together
> with my possible solution:
>
>
> in mdmain.F around position 117 I needed to add a single line
>
> C    ==--------------------------------------------------------------==
> 99999 IF(TSAMPL) THEN
>        EXSOFT=.FALSE.     !THIS IS A NEW LINE, ADDED BY TITUS:15-06-07
>        CALL SAMPLE_WAIT
>        IF(NOMORE.LT.0) GOTO 10000
>      ENDIF
>      NFNOW=1
> C     ==--------------------------------------------------------------==
>
> without this line, the program performs a single timestep even if I ask
> him to do more.
>
>
> Then, I had to add 5 more lines add the beginning of detdof.F
>
>
> C     ==================================================================
>      SUBROUTINE DETDOF(TAU0,TSCR)
> C     ==--------------------------------------------------------------==
> C     == DETermination of Degrees Of Freedom                          ==
> C     ==--------------------------------------------------------------==
>      IMPLICIT NONE
>      INCLUDE 'system.h'
>      INCLUDE 'ions.inc'
>      INCLUDE 'cotr.inc'
>      INCLUDE 'rmas.inc'
>      INCLUDE 'tpar.inc'
>      INCLUDE 'adat.inc'
>      INCLUDE 'ener.inc'
>      INCLUDE 'nose.inc'
>      INCLUDE 'isos.inc'
>      INCLUDE 'mm_input.inc'
>      INCLUDE 'mm_dim.inc'
> C     Arguments
>      REAL*8    TAU0(3,NAX,*),TSCR(*)
> C     Variables
>      REAL*8    DXPAR(*)
>      POINTER   (IP_DXPAR,DXPAR)
>      CHARACTER INFOUT(0:1)*5
>      DATA      INFOUT /'  FIX','  VAR'/
>      REAL*8    DUMMY,CVAL
>      INTEGER   I,K,IAT,L,IS,IA,IFIX,ITYP,IB,IC,ID,IIF,L1,L2,L3,NFIX
>      !!NEW LINES ADDED BY TITUS  7-8-2007
>      INTEGER   IFIRST
>      SAVE      IFIRST
>      DATA      IFIRST /0/
>      IF (IFIRST/=0) RETURN
>      IFIRST=1
>      !!END OF NEW LINES BY TITUS
>
> Otherwise the memory function is called for IP_DTM and IP_PMALL
> in each cycle of the path-sampling loop which finally makes the program
> crash after ~460 trajectories.
>
> I guess not so many people are using the "PATH SAMPLING" option yet, but
> I hope those who do can hopefully profit from this.
>
> sincerely
>
> Titus
>
> -- 
> Titus van Erp
> Centre for Surface Chemistry and Catalysis
> Catholic University of Leuven
> Kasteelpark Arenberg 23
> B-3001 Heverlee (Leuven), Belgium
> K.U.Leuven postbus 2461-COK/LAB VOOR COLLOIDCHEMIE
> Tel: + 32 (0)16 32 1591
> Fax: + 32 (0)16 32 1998
>
> (ps I tried to post this mail before, but it didn't work. Hopefully it
> works now)
>
> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
>
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