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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

Wed Aug 20 '14 6:57am

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