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Date: Thu, 28 Jul 2005 14:57:31 -0400
From: Ed <edward.j.sanville@dartmouth.edu>
Subject: Re: aoints
In-reply-to: <web-5544891@cgate.sci.ccny.cuny.edu>
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Yes, it looks like this was a simple hangup error...try running the 
calculation using "nohup"

Example:
nohup nwchem input.nw &

-Ed Sanville

Vasiliy Znamenskiy wrote:

> Thank you, Ed:
>
> "b" metod start calculation, but do only two steps :0 and 1.
> I can not find reasonable message about error termination.
>
> Last strings of the output file:
> _________________________________________________
>    53 H    1     0.69   0.27  0.32  0.04  0.06
>    54 H    1     0.64   0.22  0.28  0.06  0.08
>    Time prior to 1st pass:  11586.7
>
>            Kinetic energy =   1142.009354312697
>
>
>  Grid_pts file          = ./sok4_2_6.gridpts.0
>  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
>  Max. records in memory =    392        Max. recs in file  =    474921
>
>
>            Memory utilization after 1st SCF pass:
>            Heap Space remaining (MW):       24.78           24780795
>           Stack Space remaining (MW):       13.10           13101541
>
>    convergence    iter        energy       DeltaE  RMS-Dens  
> Diis-err    time
>  ---------------- ----- ----------------- --------- --------- 
> ---------  ------
>  d= 0,ls=0.0,diis     1  -1146.5914898644 -2.86D+03 4.46D-04  6.45D-02 
> 12091.4
>
>            Kinetic energy =   1141.795473141575
>
> 0:Hangup error, status=: 1
> 0:Hangup error, status=: 1
> Last System Error Message from Task 0:: No such file or directory
>   0: ARMCI aborting 1 (0x1).
>   0: ARMCI aborting 1 (0x1).
> system error message: No such file or directory
> _______________________________________________________
>
> DO you understand why was the calculation  broken?
>
> Input file:
> _______________________________________
> title "sok4_2_6.nw"
> # memory 100 mb noverify
>
> start
> echo
>
> charge 1
> geometry NOAUTOZ
>              C               7.137189   -1.610523  -0.438913
>              C               6.892521   -0.368184   0.389087
>              C               5.612410    0.335758  -0.017266
>              O               4.699217   -0.230738  -0.646950
>              N               5.504586    1.614139   0.354266
>              H               7.281939   -2.465098   0.221934
>              H               8.028069   -1.470100  -1.050968
>              H               6.278294   -1.792621  -1.084772
>              H               7.688154    0.349466   0.253297
>              H               6.865017   -0.601146   1.445021
>              H               6.234662    2.097865   0.832424
>              H               4.672794    2.109418   0.144596
>              O              -4.413393   -0.550698  -0.127263
>              O              -5.868381    1.056570   0.433624
>              C              -4.788855    0.660902  -0.104798
>              C              -3.924124    1.691817  -0.799641
>              C              -4.558027    3.067072  -0.798838
>              C              -3.703479    4.139797  -1.473623
>              H              -3.082991    1.413431  -1.319939
>              H              -4.433918    1.384472  -1.762254
>              H              -4.160019    3.252705   0.231772
>              H              -5.399159    3.345459  -0.278537
>              H              -3.383871    4.240765  -0.436435
>              H              -2.992768    3.513615  -2.012961
>              H              -3.744453    5.124986  -1.938192
>              C               1.409943   -3.699108  -1.485457
>              C               1.053419   -2.298388  -1.029997
>              N               0.266821   -2.311515   0.199203
>              C              -0.225774   -1.225381   0.782458
>              N               0.167883   -0.018861   0.423546
>              N              -1.156756   -1.368800   1.738306
>              H               1.553453   -4.080913  -0.474649
>              H               2.375219   -3.627410  -1.986661
>              H               0.762209   -4.377342  -2.040920
>               H               1.865011   -1.897243  -1.515906
>              H               0.252001   -2.647175  -1.570164
>              H               0.025597   -3.197211   0.605520
>              H              -1.617172   -2.231822   1.884552
>              H              -1.569828   -0.578969   2.167208
>              H              -0.282932    0.780761   0.794667
>              H               0.924093    0.160190  -0.223942
>              O               2.265095    0.755437  -1.169971
>              H               3.142160    0.406230  -1.012936
>              H               2.296037    1.112998  -2.057125
>              O               7.659570    3.048141   1.652013
>              H               7.880376    3.115746   2.5807340
>              H               8.272124    3.634558   1.208457
>              O              -6.187238   -2.368204   0.504724
>              H              -6.194249   -3.120518  -0.086735
>              H              -5.429542   -1.848991   0.236091
>              O              -7.485840   -0.493876   1.342604
>              H              -6.862252    0.179203   1.070663
>              H              -8.338827   -0.174398   1.049014
>              H              -7.166542   -1.411277   1.071575
> end
>
> constraints
>     fix atom 1 6 7 8 18 23:26 32:34
> end
>
> basis
> * library 6-311g**
> end
>
> driver
>   maxiter 80
> end
> task  dft optimize
> ________________________________
>
> Vasiliy
> dft
>   direct
>   mult 1
>   iterations 200
>   print  kinetic_energy
>   XC b3lyp
>   decomp
>   mulliken
> end
>
>
> Vasiliy
>
> On Wed, 27 Jul 2005 13:01:00 -0400
>  Ed <edward.j.sanville@dartmouth.edu> wrote:
>
>> Hi Vasily,
>>   Your best bet, from my experience, is either to:
>>
>> a)  use scratch_dir directive to change the location for storage of 
>> these files to a place with a huge storage capability
>> b)  run using the "direct" option in your dft section, then it won't 
>> create these files, and will instead recalculate the integrals on the 
>> fly
>>
>> -Ed Sanville
>>
>> Vasiliy Znamenskiy wrote:
>>
>>> Hi, All:
>>>
>>> Several automatically generated files with  extension like 
>>> .aoints.0x009 very quickly overfill working directory when Nwchem 
>>> optimization is running in my linux computer, so Nwchem do crash. 
>>> How can I avoid this situation?
>>>
>>
>>
>
> Vasiliy S. Znamenskiy
> Home Phone: 1(718) 238-0957
> Cell Phone: 1(917)532-4377
> Work Phone: 1(212)650-6034
>
> Home Address: 52 92nd St. Apt. 6C
> Brooklyn, NY, 11209
>