[QE-users] pw.x malloc failed
Stefano Baroni
baroni at sissa.it
Tue Jul 25 09:29:14 CEST 2023
With all due respect, it seems to me that trying to identify the mistakes, once you know that there are some/several, would be a sign of respect to those who spend lots of time helping others and to keep the project running. For free. Every minute spent addressing questions that could have not been asked, is a minute less devoted to the improvement of the code and to correct bugs. I am sure you will understand. SB
--
Stefano Baroni, Trieste -- swift message written and sent on the go
> Il giorno 25 lug 2023, alle ore 09:17, Aziz Ogutlu <aziz.ogutlu at eduline.com.tr> ha scritto:
>
> 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
>>>
>>>
>>> _______________________________________________
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
> --
> 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
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
More information about the users
mailing list