[CPMD-list] triclinic symmetry for disordered system

Tue Aug 9 12:48:19 CEST 2005

On Wed, 3 Aug 2005, Christian Krekeler wrote:

CK> Hi,
CK> I got this output when I tried to dress up one test configuration of 100 
CK> water
CK> molecules (SPCE modell) in a triclinic box with density for some further 
CK> calculations.
CK> This should be a test for NaCl in water with the ions along the diagonal.

hi,

could you please post your input (w/o the coordinates). 
i don't quite get what you are aiming at.

regards,
	axel.

CK> 
CK> Could it be that this problem occurs due to the use of a disordered 
CK> system in combination with the triclinic symmetry? Can it possible be fixed?
CK> 
CK> Thanks in advance!
CK> 
CK> regards
CK> Christian Krekeler
CK> 
CK> ***    LOADPA| THE NEW SIZE OF THE PROGRAM IS 10384 KBytes ***
CK>  PROC= 1  IG= 13  HG(IG)= 17.5003600288021559  HG(IG-1)= 17.5003600864090672
CK>  PROC= 1  IG= 277  HG(IG)= 124.001440093606021  HG(IG-1)= 
CK> 124.001440345636240
CK>  PROC= 1  IG= 442  HG(IG)= 172.010080864067334  HG(IG-1)= 
CK> 172.010080957678582
CK>  PROC= 1  IG= 535  HG(IG)= 197.507560806469485  HG(IG-1)= 
CK> 197.507561036897130
CK>  PROC= 1  IG= 821  HG(IG)= 268.004320288018960  HG(IG-1)= 
CK> 268.004320842485470
CK>  PROC= 1  IG= 855  HG(IG)= 276.014401900976225  HG(IG-1)= 
CK> 276.014402484246204
CK>  PROC= 1  IG= 996  HG(IG)= 305.999999999999943  HG(IG-1)= 
CK> 306.000001036924289
CK>  PROC= 1  IG= 998  HG(IG)= 305.999999999999943  HG(IG-1)= 
CK> 306.000001036924345
CK>  PROC= 2  IG= 53  HG(IG)= 41.5006000432030149  HG(IG-1)= 41.5006002160237557
CK>  PROC= 2  IG= 79  HG(IG)= 57.5021601584112219  HG(IG-1)= 57.5021603888388668
CK>  PROC= 2  IG= 98  HG(IG)= 67.9999999999999716  HG(IG-1)= 68.0000001800215870
CK>  PROC= 2  IG= 217  HG(IG)= 108.008400684051807  HG(IG-1)= 
CK> 108.008400856872555
CK>  PROC= 2  IG= 400  HG(IG)= 156.003360230415495  HG(IG-1)= 
CK> 156.003360554454417
CK>  PROC= 2  IG= 451  HG(IG)= 172.001680108006866  HG(IG-1)= 
CK> 172.001680453648333
CK>  PROC= 2  IG= 469  HG(IG)= 177.999999999999943  HG(IG-1)= 
CK> 178.000000180021544
CK>  PROC= 2  IG= 518  HG(IG)= 195.999999999999943  HG(IG-1)= 
CK> 196.000000352842278
CK>  PROC= 2  IG= 522  HG(IG)= 196.009600756056130  HG(IG-1)= 
CK> 196.009601036889791
CK>  PROC= 2  IG= 706  HG(IG)= 237.496759870396033  HG(IG-1)= 
CK> 237.496760388858263
CK>  PROC= 2  IG= 798  HG(IG)= 260.000000064807693  HG(IG-1)= 
CK> 260.000000352842278
CK>  PROC= 2  IG= 800  HG(IG)= 260.000000583269923  HG(IG-1)= 
CK> 260.000000871304508
CK>  PROC= 2  IG= 840  HG(IG)= 268.002400172812031  HG(IG-1)= 
CK> 268.002400324030191
CK>  PROC= 3  IG= 65  HG(IG)= 53.5018001728142423  HG(IG-1)= 53.5018002880280648
CK>  PROC= 3  IG= 233  HG(IG)= 121.499399971198656  HG(IG-1)= 
CK> 121.499400144019404
CK>  PROC= 3  IG= 549  HG(IG)= 208.011520950472544  HG(IG-1)= 
CK> 208.011521152096719
CK>  PROC= 3  IG= 850  HG(IG)= 275.997599884794738  HG(IG-1)= 
CK> 275.997600576077730
CK>  PROC= 3  IG= 1157  HG(IG)= 340.000000352842221  HG(IG-1)= 
CK> 340.000000871304451
CK>  PROC= 3  IG= 1410  HG(IG)= 388.001920122407682  HG(IG-1)= 
CK> 388.001920576062105
CK>  PROC= 3  IG= 2110  HG(IG)= 507.998559920795458  HG(IG-1)= 
CK> 507.998559978402398
CK>  PROC= 3  IG= 2121  HG(IG)= 508.046804025114454  HG(IG-1)= 
CK> 508.046804428362748
CK>  PROC= 3  IG= 2308  HG(IG)= 538.020161562514772  HG(IG-1)= 
CK> 538.020162621041777
CK>  PROC= 3  IG= 2582  HG(IG)= 580.000001216945748  HG(IG-1)= 
CK> 580.000002081049502
CK>  PROC= 3  IG= 2666  HG(IG)= 592.003840259217100  HG(IG-1)= 
CK> 592.003840691268920
CK>  PROC= 3  IG= 3242  HG(IG)= 676.025201864932910  HG(IG-1)= 
CK> 676.025203132285014
CK>  PROC= 3  IG= 3593  HG(IG)= 723.989439481575573  HG(IG-1)= 
CK> 723.989440237666258
CK>  PROC= 4  IG= 28  HG(IG)= 28.0014401152086378  HG(IG-1)= 28.0014401512129574
CK>  PROC= 4  IG= 67  HG(IG)= 52.0014401152086307  HG(IG-1)= 52.0014403456362757
CK> [......]
CK> 
CK> 
CK>  PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   0]
CK> 
CK> 
CK>  PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   1]
CK> 
CK> 
CK>  PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   3]
CK> 
CK> 
CK>  PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   4]
CK> 
CK> 
CK>  PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   5]
CK> 
CK> 
CK>  PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   6]
CK> 
CK> 
CK>  PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   7]
CK> 
CK> 
CK>  PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   2]
CK> 
CK> 
CK> 

-- 

=======================================================================
Dr. 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/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.