[QE-users] pw.x malloc failed

[Aziz Ogutlu]

Hi there all,

We're using Quantum Espresso 7.1 with Intel compiler 2022.3 on HPC system.

When we call pw.x like below, we're getting an error:

/mpirun pw.x -i < scf_step1.in/

...

/Atomic wfc used for Hubbard projectors are NOT orthogonalized//
//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size) >= 
(unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size) >= 
(unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size) >= 
(unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size) >= 
(unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size) >= 
(unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size) >= 
(unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size) >= 
(unsigned long) (nb)' failed.//
//munmap_chunk(): invalid pointer//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size) >= 
(unsigned long) (nb)' failed.//
//free(): invalid pointer//
//free(): invalid size//
//munmap_chunk(): invalid pointer//
//forrtl: severe (174): SIGSEGV, segmentation fault occurred/

...

scf_step1.in file is below:

...

/&CONTROL//
//    calculation = 'scf'//
//    title = cri3//
//    prefix = cri3//
//    verbosity = high//
//    tprnfor = false//
//    tstress = false//
//    !wf_collect=.true.,//
//    nstep = 100//
//    outdir = '.'//
//    pseudo_dir = '.'//
/////
//&SYSTEM//
//    ibrav = 0//
//    celldm(1) = 13.2422737624//
//    nat = 8//
//    ntyp = 2//
//    ecutwfc = 40//
//    ecutrho = 480//
//    occupations = smearing//
//    smearing = cold//
//    degauss = 1.0D-1//
//    starting_magnetization(1) = 3.0//
//    starting_magnetization(2) = 3.0//
//    noncolin = true//
//    !lspinorb = true//
//    !force_symmorphic=.true.//
/////
//&ELECTRONS//
//    conv_thr = 1.0D-10//
//    mixing_beta = 1.0D-1//
//    diagonalization = david//
//    electron_maxstep = 100//
/////
//CELL_PARAMETERS (alat= 13.24227376)//
//   1.009850542  -0.000000028   0.000000000//
//  -0.504925295   0.874557247   0.000000000//
//   0.000000000   0.000000000   3.053010270//
//
//ATOMIC_SPECIES//
//    Cr   51.9961   Cr.upf//
//    I   126.90447  I.upf//
//
//ATOMIC_POSITIONS (crystal)//
//Cr            0.3333373212        0.6666740955 0.5000037747//
//Cr            0.6666736698        0.3333478677 0.5000037830//
//I             0.6394274459        0.6394360520 0.4263871618//
//I             0.0000074173        0.3605885769 0.4263860947//
//I             0.3605789168        0.0000160499 0.4263887410//
//I             0.3605798499        0.3605872226 0.5736275567//
//I             0.6394379899        1.0000158469 0.5736249512//
//I             1.0000085003        0.6394365107 0.5736265856//
//
//K_POINTS AUTOMATIC//
//  12 12 1 0 0 0//
//
//HUBBARD atomic//
//U Cr-3d 1.5/

...

-- 
İyi çalışmalar,
Aziz Öğütlü

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