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Re: DFT frequency calculation finishes as a single point

Pavlo Solntsev
pavlo.solntsev@gmail.com


Add ONE space before first $contrl. This $contrl is not read and therefore this is a simple single-point run.

Good luck.

Pavel.


On Wed Aug 20 '14 3:06am, Ivonne wrote
--------------------------------------
>Dear All:

>I am working with quite big molecules.  I did optimization and everything was ok.  A normal optimization took 3 days.  However, I cannot complete the frequency calculation.  I tried first with runtype=hessian but the job is finished normally and not frequencies are calculated.  this run takes around 30 minutes.  I tried adding $force nvib=2, but the same situation is obtained.  Additionally, I tried freq seminumeric and running optimization followed by frequency calculation.  In the last one the optimization and job are finished, but the frequencies are not calculated.

>Attached you can find one of the files I have run.  I am not sure what is the problem.  I would really appreciate if you can help me.

>Best Regards,

>Ivonne
>
>
>INPUT CARD>$contrl runtyp=hessian dfttyp=b3pw91 $end                                      
> INPUT CARD> $basis gbasis=N31 ngauss=6 ndfunc=1 $end                                      
> INPUT CARD> $scf dirscf=.T. $end                                                          
> INPUT CARD> $FORCE method=seminum $END                                                    
> INPUT CARD> $statpt opttol=0.000001 nstep=1000 $end                                        
> INPUT CARD> $contrl nzvar=1 $end                                                          
> INPUT CARD> $SYSTEM MWORDS=200 timlim=525600 $END                                          
> INPUT CARD> $data                                                                          
> INPUT CARD> FREQUENCY CALCULATION CNT LOW TOLERANCE                                        
> INPUT CARD>C1                                                                              
> INPUT CARD>C 6       -0.691189533      3.480920032     -3.025148356                        
> INPUT CARD>C 6        0.691189513      3.480920012     -3.025148364                        
> INPUT CARD>C 6        3.098616661      1.733394425     -3.025104956                        
> INPUT CARD>C 6        3.526215662      0.418818926     -3.025019987                        
> INPUT CARD>C 6        2.605902733     -2.410284489     -3.025205521                        
> INPUT CARD>C 6        1.487368832     -3.222665600     -3.024980235                        
> INPUT CARD>C 6       -1.487368810     -3.222665593     -3.024980224                        
> INPUT CARD>C 6       -2.605902711     -2.410284477     -3.025205513                        
> INPUT CARD>C 6       -3.526215665      0.418818940     -3.025019989                        
> INPUT CARD>C 6       -3.098616672      1.733394440     -3.025104954                        
> INPUT CARD>C 6        1.411012491      3.186591599     -1.843334150                        
> INPUT CARD>C 6        2.595652248      2.326641999     -1.843326383                        
> INPUT CARD>C 6        3.468123073     -0.356999567     -1.843308262                        
> INPUT CARD>C 6        3.015394119     -1.749008171     -1.843444723                        
> INPUT CARD>C 6        0.731937205     -3.407056432     -1.843178360                        
> INPUT CARD>C 6       -0.731937190     -3.407056429     -1.843178358                        
> INPUT CARD>C 6       -3.015394111     -1.749008153     -1.843444722                        
> INPUT CARD>C 6       -3.468123073     -0.356999550     -1.843308267                        
> INPUT CARD>C 6       -2.595652261      2.326642013     -1.843326376                        
> INPUT CARD>C 6       -1.411012509      3.186591613     -1.843334145                        
> INPUT CARD>C 6       -0.712075641      3.332819825     -0.624202263                        
> INPUT CARD>C 6        0.712075633      3.332819820     -0.624202265                        
> INPUT CARD>C 6        2.951322894      1.707346634     -0.624174133                        
> INPUT CARD>C 6        3.391374414      0.353060855     -0.624149968                        
> INPUT CARD>C 6        2.535959012     -2.278259340     -0.624194578                        
> INPUT CARD>C 6        1.383560257     -3.114900937     -0.624069338                        
> INPUT CARD>C 6       -1.383560249     -3.114900921     -0.624069343                        
> INPUT CARD>C 6       -2.535959002     -2.278259327     -0.624194585                        
> INPUT CARD>C 6       -3.391374420      0.353060864     -0.624149967                        
> INPUT CARD>C 6       -2.951322901      1.707346642     -0.624174129                        
> INPUT CARD>C 6        1.383302439      3.114318727      0.628103176                        
> INPUT CARD>C 6        2.535531608      2.277837211      0.628192659                        
> INPUT CARD>C 6        3.390771840     -0.352979911      0.628113180                        
> INPUT CARD>C 6        2.950777053     -1.707030685      0.628154974                        
> INPUT CARD>C 6        0.711955870     -3.332175365      0.628249255                        
> INPUT CARD>C 6       -0.711955869     -3.332175352      0.628249252                        
> INPUT CARD>C 6       -2.950777055     -1.707030685      0.628154967                        
> INPUT CARD>C 6       -3.390771843     -0.352979911      0.628113177                        
> INPUT CARD>C 6       -2.535531604      2.277837220      0.628192664                        
> INPUT CARD>C 6       -1.383302433      3.114318737      0.628103186                        
>  200000000 WORDS OF MEMORY AVAILABLE

> This job is executing on     1 unique host(s)
> Minimum number of processes per host is:    2
> Maximum number of processes per host is:    2

> Creating thread pool to serve up to            128 threads.

> Activating Call64 option.

> Using 64-bit DGEMM by default.
>
>
> Loading P2P interface library... loaded successfully (version 1.9).
> Initializing global P2P interface... topology done.
>
>
>     BASIS OPTIONS
>     -------------
>     GBASIS=N31          IGAUSS=       6      POLAR=POPLE  
>     NDFUNC=       1     NFFUNC=       0     DIFFSP=       F
>     NPFUNC=       0      DIFFS=       F
>
>
>     RUN TITLE
>     ---------
>  FREQUENCY CALCULATION CNT LOW TOLERANCE                                        

> THE POINT GROUP OF THE MOLECULE IS C1      
> THE ORDER OF THE PRINCIPAL AXIS IS     0
>
>
>
>
>.
>.
>.
>.
>.
>.
>.
>
>
> POINT   1           X           Y           Z (BOHR)    CHARGE
>                 0.000000    0.000000    0.003815        0.00 (A.U.)
>         DX          DY          DZ         /D/  (DEBYE)
>     0.000000   -0.000050   -0.001873    0.001873
> ...... END OF PROPERTY EVALUATION ......

>                         TIMING STATISTICS ON NODE 0:
> CPU        TIME:   STEP =      2.22 ,  TOTAL =     2448.9 SECONDS (   40.8 MIN)
> WALL CLOCK TIME:   STEP =      2.24 ,  TOTAL =     2674.4 SECONDS (   44.6 MIN)
> CPU UTILIZATION:   STEP =     98.98° TOTAL =      91.57SCBR> ......END OF NBO ANALYSIS......

>                         TIMING STATISTICS ON NODE 0:
> CPU        TIME:   STEP =      0.00 ,  TOTAL =     2448.9 SECONDS (   40.8 MIN)
> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     2674.4 SECONDS (   44.6 MIN)
> CPU UTILIZATION:   STEP =      0.00° TOTAL =      91.57SCP>                         NODE  0 I/O STATISTICS:
> DATA READ TOTAL =      299.885 MB,  DATA WRITTEN TOTAL =      316.186 MB

>                         OVERALL I/O STATISTICS:
> DATA READ TOTAL =      299.957 MB,  DATA WRITTEN TOTAL =      316.186 MB
>
>
>                         OVERALL  TIMING  STATISTICS:
> GLOBAL CPU TIME ELAPSED      =      5026.7 SECONDS (    83.8 MIN)
> NODE 0 WALL CLOCK TIME       =      2674.4 SECONDS (    44.6 MIN)
> JOB CPU UTILIZATION:   TOTAL =    187.96°PER NODE AVERAGE =     93.98SCP>     8916581 WORDS OF    DYNAMIC MEMORY USED
>    21323998 BYTES OF    HEAP MEMORY    USED,      117591 BYTES REMAIN IN USE
> EXECUTION OF FIREFLY TERMINATED NORMALLY 10:10:42 19-AUG-2014  


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