USPEX+CP2K problem

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Ananta Krushna Sahoo

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Mar 8, 2026, 6:12:27 AM (5 days ago) Mar 8
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Hi ,
can anyone help me regarding the USPEX running with CP2K 
i am facing the problem where I am giving number of parallel calculation to  20 , it is generating 20 structures and then cp2k calculation for those 20 structures and then getting stopped , no error nothing .

But when i am keeping the number of parallel calculation to be 1 , then it is running the repeated cp2k calculation until convergence and then showiung USPEX done , but not going to Calcfold 2. 

All these i am running in a local cluster 
please can anyone tell me how to solve this problem.
Below is the INPUT file i am using

******************************************
*      TYPE OF RUN AND SYSTEM            *
******************************************
USPEX : calculationMethod (USPEX, VCNEB, META)
310   : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)
0     : AutoFrac
1     : checkMolecules
0.2   : symTolerance
% optType
enthalpy
% EndOptType

% atomType
C H O N Se
% EndAtomType

% numSpecies
1 1
% EndNumSpecies
******************************************
*               POPULATION               *
******************************************
12    : populationSize
12    : initialPopSize
4     : numGenerations
2     : stopCrit
0.7   : bestFrac
******************************************
*          VARIATION OPERATORS           *
****************************************
0.50  : fracGene
0.10  : fracRand
0.00  : fracAtomsMut
0.00  : fracRotMut
0.00  : fracPerm
0.20  : fracLatMut
0.20  : fracTopRand
0.00  : mutationDegree
0.00  : DisplaceInLatmutation
****************************************
*             CONSTRAINTS              *
****************************************
% Latticevalues
3000.00
% Endvalues

*****************************************
*   DETAILS OF AB INITIO CALCULATIONS   *
*****************************************
% abinitioCode
7
% ENDabinit

% commandExecutable
mpirun -n 48 cp2k.psmp -i cp2k.inp > output

% EndExecutable
 
0     : whichCluster
1    : numParallelCalcs
0     : ExternalPressure
0     : checkMolecules
*1     : pickUpFolder
*1     : pickUpGen
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