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
calcite_819.relax.in
Description: Binary data
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