Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Pierre TOMASINI
inisamot@club-internet.fr

  My understanding of the manual is that it should not do that with the Keyword CART.
  And I did not find anything to switch off the feature.

  I can turn around the roadblock by using a C1 symmetry label for the a D3d configuration.
  I ran an optimize calculation with the C1 label (D3D conf) then took the coordinates for another attempt with a D3d calculation and it did not pass.

  I am wondering if the program has ZERO tolerance for a symmetry label - (x,y,z) matrix mismatch from digit errors.

  Is that the root cause of the issue ?

  Thanks,

Pierre

Input file code :

$SYSTEM MWORDS=128 TIMLIM=300 $END
$CONTRL SCFTYP=RHF  RUNTYP=optimize EXETYP=CHECK COORD=CART NPRINT=-5 $END
$BASIS nGAUSS=6 GBASIS=N311 nDFUNC=1 DIFFsp=1 DIFFs=1 nPFUNC=1 $END
$STATPT NSTEP=50 $END
$GUESS GUESS=huckel $END
$DATA
CH3SiH3
Cnv 3

C           6.0  -0.5031152971   0.0000000000   0.0020696702
H           1.0  -0.7638352139   0.8899084586  -0.5708073275
H           1.0  -1.0524101673   0.0001217987   0.9435442235
H           1.0  -0.7638329672  -0.8900512088  -0.5705858936
C           6.0   1.0368683994   0.0000014497   0.0090858042
H           1.0   1.4048763713  -0.0001317402  -1.0169110276
H           1.0   1.3978616840  -0.8899150250   0.5246766393
H           1.0   1.3978603799   0.8900505465   0.5244468237
$END

Reply in .out file
...

ERROR!
YOUR CART/ZMT/ZMTMPC INPUT GENERATED   26 ATOMS,
BUT ONLY    8 ATOMS WERE PRESENT IN YOUR $DATA.
THIS MEANS THERE IS A MISTAKE IN YOUR COORDINATES,
OR YOUR CHOICE OF GROUP.   ADIOS, MY FRIEND!!


For Info

                        Running on host DELL-OX790

         ******************************************************
         *      Firefly version 8.0.0, build number 7398      *
         *   Compiled on    Sunday,    30-09-2012, 12:42:08   *


Core i7    / Win32  Firefly version running under Windows NT
Running on Intel CPU:  Brand ID  0, Family  6, Model  42, Stepping  7
CPU Brand String    :  Intel(R) Core(TM) i7-2600 CPU @ 3.40GHz        
CPU Features        :  CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, AVX, HTT, MWAIT, EM64T
Data cache size     :  L1 32 KB, L2  256 KB, L3  8192 KB
max    # of   cores/package :   8
max    # of threads/package :  16
max     cache sharing level :  16
actual # of   cores/package :   4
actual # of threads/package :   8
actual # of threads/core    :   2
Operating System successfully passed SSE support test.
Operating System supports AVX/FMA.


PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS

EXECUTION OF FIREFLY BEGUN 14:07:37 21-OCT-2012