very long calculation time

Amin amin.jaf... at gmail.com
Tue Mar 21 13:52:23 CET 2017


To close this thread, I want to mention that as I changed the version of 
CP2K from 3.0 to 2.6 the problem solved! I did it after changing every 
single parameter with my input file and structure. I have no idea that was 
a problem with CP2K itself or just the version 3.0 package was not 
installed correctly on our machine. 

On Thursday, March 16, 2017 at 10:38:19 AM UTC+1, Amin wrote:
>
> Hi,
> I noticed that the main problem for me is that in some cases CP2K stops 
> updating the output file after a few minutes from the beginning of the 
> calculation. 
> For example: I put 2 jobs in the cluster (one for Slab + Co2 and the other 
> was just Tio2 Slab), after almost 20 minutes the calculation for slab 
> completed very nicely, but for slab + co2 it's still running (after several 
> hours!) and there is no update on the output file! 
> It also happened for me during an other calculation. in both cases, 
> program stops to write on the output file and it continues to be in this 
> situation until the wall-time is reached! and then job is being killed by 
> the machine.
> Now here is the question: what can cause this problem? to gain some 
> straight, what kind of errors in input file, structure,... can stop the 
> program from generating the output file?? And why isn't there any error in 
> the output file? 
> Once that I found out that the reason can not be about the input file or 
> structure then I can be sure that it is some kind of technical problem with 
> the machine that I'm using. 
> I wound be very grateful if someone shares her/his experiences with me in 
> this case.
>
> On Monday, March 13, 2017 at 10:28:21 AM UTC+1, Amin wrote:
>>
>> Hi all,
>> I am trying to calculate the adsorption energy of co2 on Tio2 surface 
>> (with 192 atoms in my supercell). but the problem is that it takes too long 
>> time to be calculated. I'm using 80 processors (2.8 GHz - each) but as I 
>> set the wall time for 7 days, it reached that wall time and calculations 
>> stopped. I have done similar calculations for fewer atoms (48,98) in super 
>> cell but in those cases (even with fewer CPUs) it takes at most 1 day to 
>> calculate everything. 
>> Because I'm a beginner in CP2K, I don't have any idea weather this amount 
>> of time for calculation is reasonable. I have attached critical parts of my 
>> input file. I will be grateful if someone gives a comment regarding my 
>> question.
>> - Any suggestion for decreasing the calculation time with the same number 
>> of atoms is warmly appreciated.. :)
>>
>> &GLOBAL
>>   PROJECT  Ch
>>   RUN_TYPE GEO_OPT
>>   PRINT_LEVEL LOW
>>   EXTENDED_FFT_LENGTHS
>> &END GLOBAL
>>
>> &FORCE_EVAL
>>   METHOD Quickstep     
>>   &DFT
>>     BASIS_SET_FILE_NAME  BASIS_MOLOPT
>>     POTENTIAL_FILE_NAME  GTH_POTENTIALS
>>     LSD
>>     CHARGE 0
>>     MULTIPLICITY 1
>>     &MGRID
>> CUTOFF 800
>> REL_CUTOFF 60
>>     &END MGRID
>>     &QS
>> METHOD GPW
>> EPS_DEFAULT 1.0E-12
>>     &END QS
>>     &POISSON
>> PERIODIC XYZ
>>     &END POISSON
>>     &SCF                      
>>       SCF_GUESS ATOMIC
>>       EPS_SCF 1.0E-6
>>       MAX_SCF 100
>>       &OT
>> PRECONDITIONER FULL_ALL
>> MINIMIZER CG
>>       &END OT
>>       &OUTER_SCF
>> MAX_SCF 20
>> EPS_SCF 1.0E-6
>>       &END OUTER_SCF
>>     &END SCF
>>     &XC            
>>       &XC_FUNCTIONAL PBE
>>       &END XC_FUNCTIONAL
>>       &VDW_POTENTIAL
>> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>> &PAIR_POTENTIAL
>> TYPE DFTD3(BJ)
>> REFERENCE_FUNCTIONAL PBE
>> CALCULATE_C9_TERM .FALSE.
>> PARAMETER_FILE_NAME dftd3.dat
>> R_CUTOFF 15.0
>> &END PAIR_POTENTIAL
>>       &END VDW_POTENTIAL
>>     &END XC
>>   &END DFT
>>
>>   &SUBSYS
>>     &CELL
>>       ABC 15.138 15.138 30.0000
>>       PERIODIC XYZ 
>>     &END CELL
>>     &TOPOLOGY
>>       COORD_FILE_FORMAT XYZ
>>       COORD_FILE_NAME  ./Anatase001-192.xyz
>>     &END
>>
>> &END FORCE_EVAL
>> &MOTION
>> &GEO_OPT
>>  OPTIMIZER BFGS
>>  MAX_FORCE 4.50000000E-004
>> &END
>> &CONSTRAINT
>>  &FIXED_ATOMS
>> LIST 0..95
>>  &END FIXED_ATOMS
>> &END CONSTRAINT
>> &END MOTION
>>
>>
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