Re: [QE-users] pw.x malloc failed

2023-07-25 Thread Stefano Baroni 
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 
>  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.ogu...@eduline.com.tr. Learn why this 
>>> is important 
>>> 
>>> 
>>> 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:
>>> 
>>> ...
>>> 
>>> ///
>>> //calculation = 'scf'//
>>> //title = cri3//
>>> //prefix = cri3//
>>> //verbosity = high//
>>> //tprnfor = false//
>>> //tstress = false//
>>> //!wf_collect=.true.,//
>>> //nstep = 100//
>>> //outdir = '.'//
>>> //pseudo_dir = '.'//
>>> /
>>> 
>>> //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.//
>>> /
>>> 
>>> //conv_thr = 1.0D-10//
>>> //mixing_beta = 1.0D-1//
>>> //diagonalization = david//
>>> //electron_maxstep = 100//
>>> /
>>> //CELL_PARAMETERS (alat= 13.24227376)//
>>> //   1.009850542  -0.00028   0.0//
>>> //  -0.504925295   0.874557247   0.0//
>>> //   0.0   0.0   3.053010270//
>>> //
>>> //ATOMIC_SPECIES//
>>> //Cr   51.9961   Cr.upf//
>>> //I   126.90447  I.upf//
>>> //
>>> //ATOMIC_POSITIONS (crystal)//
>>> //Cr0.3732120.740955 0.537747//
>>> //Cr0.7366980.478677 0.537830//
>>> //I 0.63942744590.6394360520 0.4263871618//
>>> //I 0.0741730.3605885769 0.4263860947//
>>> //I 0.36057891680.160499 0.4263887410//
>>> //I 0.36057984990.3605872226 0.5736275567//
>>> //I 0.63943798991.158469 0.5736249512//
>>> //I 1.0850030.6394365107 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
>>>

Re: [QE-users] pw.x malloc failed

2023-07-25 Thread 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.ogu...@eduline.com.tr. Learn why 
this is important 



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:

...

///
//    calculation = 'scf'//
//    title = cri3//
//    prefix = cri3//
//    verbosity = high//
//    tprnfor = false//
//    tstress = false//
//    !wf_collect=.true.,//
//    nstep = 100//
//    outdir = '.'//
//    pseudo_dir = '.'//
/

//    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.//
/

//    conv_thr = 1.0D-10//
//    mixing_beta = 1.0D-1//
//    diagonalization = david//
//    electron_maxstep = 100//
/
//CELL_PARAMETERS (alat= 13.24227376)//
//   1.009850542  -0.00028   0.0//
//  -0.504925295   0.874557247   0.0//
//   0.0   0.0   3.053010270//
//
//ATOMIC_SPECIES//
//    Cr   51.9961   Cr.upf//
//    I   126.90447  I.upf//
//
//ATOMIC_POSITIONS (crystal)//
//Cr    0.373212    0.740955 0.537747//
//Cr    0.736698    0.478677 0.537830//
//I 0.6394274459    0.6394360520 0.4263871618//
//I 0.074173    0.3605885769 0.4263860947//
//I 0.3605789168    0.160499 0.4263887410//
//I 0.3605798499    0.3605872226 0.5736275567//
//I 0.6394379899    1.158469 0.5736249512//
//I 1.085003    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@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

Re: [QE-users] pw.x malloc failed

2023-07-24 Thread 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:


You don't often get email from aziz.ogu...@eduline.com.tr. Learn why 
this is important 



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:

...

///
//    calculation = 'scf'//
//    title = cri3//
//    prefix = cri3//
//    verbosity = high//
//    tprnfor = false//
//    tstress = false//
//    !wf_collect=.true.,//
//    nstep = 100//
//    outdir = '.'//
//    pseudo_dir = '.'//
/

//    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.//
/

//    conv_thr = 1.0D-10//
//    mixing_beta = 1.0D-1//
//    diagonalization = david//
//    electron_maxstep = 100//
/
//CELL_PARAMETERS (alat= 13.24227376)//
//   1.009850542  -0.00028   0.0//
//  -0.504925295   0.874557247   0.0//
//   0.0   0.0   3.053010270//
//
//ATOMIC_SPECIES//
//    Cr   51.9961   Cr.upf//
//    I   126.90447  I.upf//
//
//ATOMIC_POSITIONS (crystal)//
//Cr    0.373212    0.740955    0.537747//
//Cr    0.736698    0.478677    0.537830//
//I 0.6394274459    0.6394360520    0.4263871618//
//I 0.074173    0.3605885769    0.4263860947//
//I 0.3605789168    0.160499    0.4263887410//
//I 0.3605798499    0.3605872226    0.5736275567//
//I 0.6394379899    1.158469    0.5736249512//
//I 1.085003    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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
___
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] pw.x malloc failed

2023-07-24 Thread 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:

...

///
//    calculation = 'scf'//
//    title = cri3//
//    prefix = cri3//
//    verbosity = high//
//    tprnfor = false//
//    tstress = false//
//    !wf_collect=.true.,//
//    nstep = 100//
//    outdir = '.'//
//    pseudo_dir = '.'//
/

//    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.//
/

//    conv_thr = 1.0D-10//
//    mixing_beta = 1.0D-1//
//    diagonalization = david//
//    electron_maxstep = 100//
/
//CELL_PARAMETERS (alat= 13.24227376)//
//   1.009850542  -0.00028   0.0//
//  -0.504925295   0.874557247   0.0//
//   0.0   0.0   3.053010270//
//
//ATOMIC_SPECIES//
//    Cr   51.9961   Cr.upf//
//    I   126.90447  I.upf//
//
//ATOMIC_POSITIONS (crystal)//
//Cr    0.373212    0.740955 0.537747//
//Cr    0.736698    0.478677 0.537830//
//I 0.6394274459    0.6394360520 0.4263871618//
//I 0.074173    0.3605885769 0.4263860947//
//I 0.3605789168    0.160499 0.4263887410//
//I 0.3605798499    0.3605872226 0.5736275567//
//I 0.6394379899    1.158469 0.5736249512//
//I 1.085003    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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users