Author Topic: metastase  (Read 9040 times)

Matteo Guglielmi

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metastase
« on: February 19, 2009, 03:59:42 PM »
Hello everyone,

I have to compute the vibrational frequencies for a pretty big system
(doubly-protonated gramicidin-S in gas-phase, 176 atoms) at
def2-TZVP basis level.

I've encountered a couple of problems though:

1) the automatic redundant internal coordinate command (ired) fails
completely crashing define right on the spot.

I've solved this problem using cartesian coordinates instead of internal,

2) the statistic run crashes as well without doing anything basically.


The only way I could "solve" the latter problem was to modify by hand
the control file taking as reference what a successful statistic run writes
into the control file of a completely different system, namely I've modified/
added the following few lines:

$last step     statistics run for dscf
$statistics  off
$2e-ints_shell_statistics    file=metastase
$end

... using the 'metastase' file generated for the "different system".


Now the geometry optimization is running and I got quite
a few steps already... but the question is:

can I rely on the results I will obtain?

In other words, could a wrong/fake metastase file mess
up everything?

Thanks,
MG.

uwe

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Re: metastase
« Reply #1 on: February 25, 2009, 03:33:01 PM »
Hi,

Quote
In other words, could a wrong/fake metastase file mess up everything?

YES, a wrong task distribution can cause wrong results. In the statistics file a range of shells that have to be calculated by the clients are saved. If not all shells and basis functions are in that range, there will be missing contributions in your calculations and therefore you will get wrong results!

If ired fails, try to generate the internal coordinates in a different way (this will produce 'pure' internal redundant coordinates, while the default is to generate a mixture of internal Pulay coordinates and internal redundant ones):

Open your control file and add (see chapter 12.3.2 of the documentation of Turbomole 5.10 or chapter 14.2.3 in the documentation of Turbomole 6.0):

$redund_inp
  metric 1

and restart define. Try to do ired now. If this still crashes, PLEASE send the coordinates to the Turbomole support! We need inputs that cause problems to make the program more stable.

Regards,

Uwe

Matteo Guglielmi

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Re: metastase
« Reply #2 on: February 27, 2009, 02:51:35 AM »
$redund_inp
  metric 1

and restart define. Try to do ired now. If this still crashes, PLEASE send the coordinates to the Turbomole support! We need inputs that cause problems to make the program more stable.

Regards,

Uwe

Now ired works but the statistic run keeps crashing:

Quote
             +--------------------------------------------------+
              |               basis set information              |
              +--------------------------------------------------+


              we will work with the  1s 3p 5d  7f  9g ... basis set
              ...i.e. with spherical basis functions...


   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    o       10     46     31   def2-TZVP   [5s3p2d1f|11s6p2d1f]
    n       12     46     31   def2-TZVP   [5s3p2d1f|11s6p2d1f]
    c       60     46     31   def2-TZVP   [5s3p2d1f|11s6p2d1f]
    h       94      8      6   def2-TZVP   [3s1p|5s1p]
   ---------------------------------------------------------------------------
   total:  176   4524   3106
   ---------------------------------------------------------------------------

   total number of primitive shells          :   66
   total number of contracted shells         : 1278
   total number of cartesian basis functions : 3516
   total number of SCF-basis functions       : 3106


 integral neglect threshold       :  0.95E-11
 integral storage threshold THIZE :  0.10E-04
 integral storage threshold THIME :         5


 symmetry group of the molecule :   c1

 the group has the following generators :
   c1(z)

    1 symmetry operations found

 there are 1 real representations :   a  

 maximum number of shells which are related by symmetry :  1


    mo occupation :
   irrep   mo's   occupied
    a     3106      308
 
 number of basis functions   :         3106
 number of occupied orbitals :          308
 


 this is the statistics output provided by subroutine count
 concerning the number of batches and integrals to be evaluated or stored .
 the integral evaluation threshold is "scftol",
 the integral storage threshold is "thize",
 and the integral storage threshold concerning
 the integral evaluation cost is "thime" .

 using the roothaan upper bond for estimating the values of
 two-electron integrals the number of contributing batches (integrals) is
 for thr = 0.95E-11 :        29159 (       1416494) millions,
 approximate number of non-symmetry redundant batches (integrals) :
                            334323 (      19195663) millions.


 the following table gives the number of stored batches (integrals)
 as a function of THIZE and THIME :
  THIZE  :          0.10E-03               0.10E-04               0.10E-05
  THIME  *********************************************************************
   45   125453113(2140938481)  210787651(-943132312)  317601173( 477187940)
   40   158574434(**********)  272173717(-301990933)  416953810(1431999632)
   35   177068236(**********)  302528565(  20307208)  461861626(1905994000)
   30   207642475(-788802903)  353045112(1273233610)  537061599(-576176912)
   25   221671832( 253943350)  375273363(**********)  569641646(1780892441)
   20   352859984(1980597064)  608302234(1455575360)  934046548(1665842481)
   18   399883220(**********)  693225395(**********)  *********( -40676640)
   16   498398082(1765200379)  857951642(-707352168)  *********(**********)
   14   553308319(-610647189)  950619278(**********)  *********(**********)
   12   735774064(-780083884)  *********(**********)  *********(-256128910)
   10   735774064(-780083884)  *********(**********)  *********(-256128910)
    9   789286383( 480484630)  *********( 450886660)  *********(**********)
    8   *********( 625051784)  *********(2058898984)  *********(**********)
    7   *********(1853510464)  *********(1846851675)  *********(1657356801)
    6   *********(-874093192)  *********(**********)  *********(**********)
    5   *********(-874093192)  *********(**********)  *********(**********)
    4   *********(**********)  *********(1301176129)  548279762(**********)
    3   *********( -93208087)  *********( 311779024)  *********(-805201354)
    2   *********(-241700812)  838641104( 702295475)  *********(1757772149)
    1   *********(**********)  *********(**********)  *********(**********)
 
   for the actual (scftol,thime,thize)-combination
   the file space required for the 2e integrals
   is about   ---->    -10769273  kbytes  <----  !
 

 <dtasks> : still too many parallelized dscf tasks !
  mxtask   = ***
  i,jshell = 885350 (running from *** --> 1)
  costs already distributed :      2399130416439.5
               (total costs :      4255397472978.0)
  safety factor is     1.000
  ... and will be increased now to     1.874 !

 <dtasks> : still too many parallelized dscf tasks !
  mxtask   = ***
  i,jshell = 839 71 (running from *** --> 1)
  costs already distributed :      2740167717434.0
               (total costs :      4255397472978.0)
  safety factor is     1.874
  ... and will be increased now to     3.097 !

 <dtasks> : still too many parallelized dscf tasks !
  mxtask   = ***
  i,jshell = 779547 (running from *** --> 1)
  costs already distributed :      3101919300583.5
               (total costs :      4255397472978.0)
  safety factor is     3.097
  ... and will be increased now to     4.559 !

 <dtasks> : still too many parallelized dscf tasks !
  mxtask   = ***
  i,jshell = 709274 (running from *** --> 1)
  costs already distributed :      3438449976621.5
               (total costs :      4255397472978.0)
  safety factor is     4.559
  ... and will be increased now to     6.098 !

 <dtasks> : still too many parallelized dscf tasks !
  mxtask   = ***
  i,jshell = 650643 (running from *** --> 1)
  costs already distributed :      3640204126139.5
               (total costs :      4255397472978.0)
  safety factor is     6.098
  ... and will be increased now to     7.738 !

 <dtasks> : still too many parallelized dscf tasks !
  mxtask   = ***
  i,jshell = 600584 (running from *** --> 1)
  costs already distributed :      3816003745491.9
               (total costs :      4255397472978.0)
  safety factor is     7.738
  ... and will be increased now to     9.403 !

 <dtasks> : still too many parallelized dscf tasks !
  mxtask   = ***
  i,jshell = 575561 (running from *** --> 1)
  costs already distributed :      3893480362003.4
               (total costs :      4255397472978.0)
  safety factor is     9.403
  ... and will be increased now to    11.217 !

  Loop overflow (safety factor); quitting

  Try increasing mxtask (maximum number of integral tasks):
  $parallel_parameters maxtask = <mxtask>
 the default for mxtask is 400

 
 MODTRACE: no modules on stack

  <dtasks> : safety factor overflow - mxtask too small
 dscf ended abnormally


I've then increased the number of maxtask to 10000
in the control file and finally got the metastase file!

Thanks Uwe!
« Last Edit: February 27, 2009, 04:12:55 AM by matteo »