[QE-users] pw.x malloc failed

[Paolo Giannozzi]

The input data you report contain several cases of bad syntax. Please 
provide an input file with correct syntax, the output file and a pointer 
to the pseudopotential files

Paolo

On 7/24/23 13:49, Aziz Ogutlu wrote:
> 	
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> 
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216