malloc(): invalid size (unsorted)

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jqhuang
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Joined: Mon Jan 07, 2019 2:24 pm
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malloc(): invalid size (unsorted)

Post by jqhuang »

Dear developers and users,
I'm running latest version of EPW in qe-7.2 with PAW PPs and considering spin-orbit coupling. I have set "vdw_corr = 'dft-d'" in 'scf' and 'nscf'. The phonon calculation finishes smoothly and has no imaginary frequency. But the EPW code stops just after "Finished reading ifcs" with no error message in epw.out.
Progress kgmap: ########################################
kmaps : 0.07s CPU 0.13s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12

Reading interatomic force constants

IFC last 0.0009652
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000618
Imposed crystal ASR

Finished reading ifcs
I find the error message in slurm-jobid.out saying "malloc(): invalid size (unsorted)".
There are 24 inequivalent q-points in dyn0. I have tried to reduce the coarse k-mesh in nscf calculation, but the issue persists. There is 256GB of memory single node in the cluster I'm using. So I don't think it's caused by insufficient memory.

I know it's recommended to use NCPP in EPW. Is this issue likely related to the PAW PPS or SOC, or the dft-d correction? Has anyone encountered a similar situation before? I would appreciate some advice.

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