[QE-users] Relax calculation stops working without any error or CRASH file

[Saiyed Tasnim Md Fahim]

Hello.

I am trying to run a relax calculation for the adsorption of hydrogen over
Nickel-calcium carbonate with hydrogen placed over one of the adsorption
sites (Nickel). However, my calculation stops after around 3 hours without
generating any error in the slurm file and also no Crash file is generated.
I am running the job on 8 nodes with 64 tasks per node and mem=0.
I have attached the input file with the mail.
The last few lines of the output file is:

"Self-consistent Calculation

     iteration #  1     ecut=    86.72 Ry     beta= 0.30
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           964 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
        174262 MiB available memory on the node where the printing process
lives
------------------
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 39.1

     negative rho (up, down):  2.494E-01 2.564E-01

     total cpu time spent up to now is     6301.3 secs

     total energy              =   -5511.96085735 Ry
     estimated scf accuracy    <       0.92926635 Ry

     total magnetization       =     3.00 Bohr mag/cell
     absolute magnetization    =     3.44 Bohr mag/cell

     iteration #  2     ecut=    86.72 Ry     beta= 0.30
     Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
           964 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
        173483 MiB available memory on the node where the printing process
lives
------------------"

Then the calculation stops automatically.

Kindly let me know how to solve this problem. Thank you.

Regards,
Saiyed Tasnim Md Fahim
PhD Student | Environmental Engineering
University of Southern California
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