Ananta Krushna Sahoo
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to USPEX
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