[CPMD-list] help

[Axel Kohlmeyer]

On Tue, 01 Apr 2003 21:11:38 +0800  cdy2000 at vip.sina.com wrote:

> Hello, every CPMDer!
> 
> Thank Isaev's help.
> 
> Another problem, when I optimize the geometry and the wavefunction of a cluster, error output, the info is:
> 
> PROGRAM STOP IN SUBROUTINE RGMOPT|  SIMUL NOT WORKING
> 
> what's meaning? what is RGMOPT? How should I do?

in this case you have to 'use the source, luke':

e.g.: 'grep -i rgmopt *.F' yields:

gmopts.F:        CALL RGMOPT(C0,C1,C2,CM,SC0,PME,GDE,VPP,EIGV)
inr_dr.F:c ... changing tmixgdiis for hessup in rgmopt
rgmopt.F:      SUBROUTINE RGMOPT(C0,C1,C2,CM,SC0,PME,GDE,VPP,EIGV)
rgmopt.F:        CALL STOPGM("RGMOPT","TDDFT.AND.TDIAG NOT POSSIBLE")
rgmopt.F:      CALL GIVE_SCR_RGMOPT(LSCR,TAG)
rgmopt.F:          CALL STOPGM("RGMOPT","TDDFT NOT POSSIBLE")
rgmopt.F:          CALL STOPGM('RGMOPT','K POINTS NOT IMPLEMENTED')
rgmopt.F:          CALL STOPGM('RGMOPT','qmmm + steepest not tested')
rgmopt.F:        CALL STOPGM('RGMOPT','SIMUL NOT WORKING')
rgmopt.F:     &             ' RGMOPT| THE MAXIMUM NUMBER OF STEP IS REACHED',
rgmopt.F:      SUBROUTINE GIVE_SCR_RGMOPT(LRGMOPT,TAG)
rgmopt.F:      INTEGER   LRGMOPT
rgmopt.F:      LRGMOPT=MAX(LINITRUN,LCOPOT,LORTHO,LRNLSM,LRHOOFR,
rprfo.F:C     ==  INITIALIZE FLAGS RETURNED TO RGMOPT IF RESTART              ==
rprfo.F:C     ==  MAP_P(i_in_coord) = i_in_xpar (from RGMOPT)                 ==
rprfo.F:      LALLHS     = .TRUE.    ! Allocate Hessian in RGMOPT
rprfo.F:C     Set pointers within work space and return codes to RGMOPT


looking into rgmopt.F line 537ff gives you the source of the message:

      ELSEIF(SIMUL) THEN
        CALL STOPGM('RGMOPT','SIMUL NOT WORKING')

so the boolean SIMUL triggers it. now repeat the search for SIMUL.
'grep  SIMUL *.F' yields: 

control_def.F:      SIMUL=.FALSE. 
control.F:          SIMUL=.TRUE.
control_pri.F:     *      ' SIMULATED ANNEALING OF IONS WITH ','ANNERI =',ANNERI
control_pri.F:     *      ' SIMULATED ANNEALING OF ELECTRONS WITH ','ANNERE =',ANNERE
control_pri.F:     *      ' SIMULATED ANNEALING OF CELL WITH ','ANNERC =',ANNERC
control_pri.F:        IF(SIMUL) WRITE(*,'(A)')
gmopts.F:        IF(SIMUL) NCM=NC0
mddiag.F:     &       'MOLECULAR DYNAMICS SIMULATION'
mddiag.F:C       CALCULATE PROPERTIES DURING SIMULATION.
mddiag.F:     &       'END OF MOLECULAR DYNAMICS SIMULATION'
proppt.F:C     == THIS ROUTINE CALCULATES PROPERTIES DURING THE SIMULATION     ==
rgmopt.F:      ELSEIF(SIMUL) THEN
rgmopt.F:        CALL STOPGM('RGMOPT','SIMUL NOT WORKING')
scratch.F:     *  CALL STOPGM('SCRSET','TOO MANY SCRATCH SPACES SIMULTANIOUS')
scratch.F:      CALL STOPGM('SCRSET','TOO MANY SCRATCH SPACES SIMULTANIOUS')

so SIMUL is set to .true. in control.F. looking at line 375ff
shows that this turns on the combined optimization scheme, for which 
the manual claims, that it is not yet fully operational.  so you
have to either complete the implementation of that code or try something
else. :-(

regards,
	axel kohlmeyer.
> 
> Thanks for any help.
> 
> Sincerely Cao Dayong
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--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.