[CPMD-list] triclinic symmetry for disordered system

[Christian Krekeler]

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

Could it be that this problem occurs due to the use of a disordered 
system in combination with the triclinic symmetry? Can it possible be fixed?

Thanks in advance!

regards
Christian Krekeler

***    LOADPA| THE NEW SIZE OF THE PROGRAM IS 10384 KBytes ***
 PROC= 1  IG= 13  HG(IG)= 17.5003600288021559  HG(IG-1)= 17.5003600864090672
 PROC= 1  IG= 277  HG(IG)= 124.001440093606021  HG(IG-1)= 
124.001440345636240
 PROC= 1  IG= 442  HG(IG)= 172.010080864067334  HG(IG-1)= 
172.010080957678582
 PROC= 1  IG= 535  HG(IG)= 197.507560806469485  HG(IG-1)= 
197.507561036897130
 PROC= 1  IG= 821  HG(IG)= 268.004320288018960  HG(IG-1)= 
268.004320842485470
 PROC= 1  IG= 855  HG(IG)= 276.014401900976225  HG(IG-1)= 
276.014402484246204
 PROC= 1  IG= 996  HG(IG)= 305.999999999999943  HG(IG-1)= 
306.000001036924289
 PROC= 1  IG= 998  HG(IG)= 305.999999999999943  HG(IG-1)= 
306.000001036924345
 PROC= 2  IG= 53  HG(IG)= 41.5006000432030149  HG(IG-1)= 41.5006002160237557
 PROC= 2  IG= 79  HG(IG)= 57.5021601584112219  HG(IG-1)= 57.5021603888388668
 PROC= 2  IG= 98  HG(IG)= 67.9999999999999716  HG(IG-1)= 68.0000001800215870
 PROC= 2  IG= 217  HG(IG)= 108.008400684051807  HG(IG-1)= 
108.008400856872555
 PROC= 2  IG= 400  HG(IG)= 156.003360230415495  HG(IG-1)= 
156.003360554454417
 PROC= 2  IG= 451  HG(IG)= 172.001680108006866  HG(IG-1)= 
172.001680453648333
 PROC= 2  IG= 469  HG(IG)= 177.999999999999943  HG(IG-1)= 
178.000000180021544
 PROC= 2  IG= 518  HG(IG)= 195.999999999999943  HG(IG-1)= 
196.000000352842278
 PROC= 2  IG= 522  HG(IG)= 196.009600756056130  HG(IG-1)= 
196.009601036889791
 PROC= 2  IG= 706  HG(IG)= 237.496759870396033  HG(IG-1)= 
237.496760388858263
 PROC= 2  IG= 798  HG(IG)= 260.000000064807693  HG(IG-1)= 
260.000000352842278
 PROC= 2  IG= 800  HG(IG)= 260.000000583269923  HG(IG-1)= 
260.000000871304508
 PROC= 2  IG= 840  HG(IG)= 268.002400172812031  HG(IG-1)= 
268.002400324030191
 PROC= 3  IG= 65  HG(IG)= 53.5018001728142423  HG(IG-1)= 53.5018002880280648
 PROC= 3  IG= 233  HG(IG)= 121.499399971198656  HG(IG-1)= 
121.499400144019404
 PROC= 3  IG= 549  HG(IG)= 208.011520950472544  HG(IG-1)= 
208.011521152096719
 PROC= 3  IG= 850  HG(IG)= 275.997599884794738  HG(IG-1)= 
275.997600576077730
 PROC= 3  IG= 1157  HG(IG)= 340.000000352842221  HG(IG-1)= 
340.000000871304451
 PROC= 3  IG= 1410  HG(IG)= 388.001920122407682  HG(IG-1)= 
388.001920576062105
 PROC= 3  IG= 2110  HG(IG)= 507.998559920795458  HG(IG-1)= 
507.998559978402398
 PROC= 3  IG= 2121  HG(IG)= 508.046804025114454  HG(IG-1)= 
508.046804428362748
 PROC= 3  IG= 2308  HG(IG)= 538.020161562514772  HG(IG-1)= 
538.020162621041777
 PROC= 3  IG= 2582  HG(IG)= 580.000001216945748  HG(IG-1)= 
580.000002081049502
 PROC= 3  IG= 2666  HG(IG)= 592.003840259217100  HG(IG-1)= 
592.003840691268920
 PROC= 3  IG= 3242  HG(IG)= 676.025201864932910  HG(IG-1)= 
676.025203132285014
 PROC= 3  IG= 3593  HG(IG)= 723.989439481575573  HG(IG-1)= 
723.989440237666258
 PROC= 4  IG= 28  HG(IG)= 28.0014401152086378  HG(IG-1)= 28.0014401512129574
 PROC= 4  IG= 67  HG(IG)= 52.0014401152086307  HG(IG-1)= 52.0014403456362757
[......]


 PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   0]


 PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   1]


 PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   3]


 PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   4]


 PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   5]


 PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   6]


 PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   7]


 PROGRAM STOPS IN SUBROUTINE RGGEN| BAD REORDERING [PROC=   2]


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Christian Krekeler
Max Planck Institute for Polymer Research
Ackermannweg 10
D-55128 Mainz, Germany

Phone: +49 6131 379 148
Fax:     +49 6131 379 340
E-mail: krekeler at mpip-mainz.mpg.de
web: www.mpip-mainz.mpg.de/theory.html
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