[QE-users] pw.x malloc failed

[Aziz Ogutlu]

Hi Paolo,

Thank you for your response. If you say where is bad syntax, I can 
correct it and try to run.

Best regards,

On 7/24/23 18:23, Paolo Giannozzi wrote:
> 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:
>>
>> You don't often get email from aziz.ogutlu at eduline.com.tr. Learn why 
>> this is important <https://aka.ms/LearnAboutSenderIdentification>
>>
>>
>> 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
>>
>> Eduline Bilişim Sanayi ve Ticaret Ltd. Şti.www.eduline.com.tr
>> Merkez Mah. Ayazma Cad. No:37 Papirus Plaza
>> Kat:6 Ofis No:118 Kağıthane -  İstanbul - Türkiye 34406
>> Tel : +90 212 324 60 61     Cep: +90 541 350 40 72
>>
>>
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-- 
İyi çalışmalar,
Aziz Öğütlü

Eduline Bilişim Sanayi ve Ticaret Ltd. Şti.  www.eduline.com.tr
Merkez Mah. Ayazma Cad. No:37 Papirus Plaza
Kat:6 Ofis No:118 Kağıthane -  İstanbul - Türkiye 34406
Tel : +90 212 324 60 61     Cep: +90 541 350 40 72