Re: [QE-users] Quantum Espresso installation problem-get Error from "make pw"

2023-07-24 Thread Paolo Giannozzi 

On 7/24/23 17:05, 胡大展 wrote:


My version is gcc 4.8.5


very old, does not work for recent QE versions


I got nothing in "BLAS_LIBS", figure_1.


you got "-lblas", which is what you need

Psolo
--
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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


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--
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
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and economic cooperation amongst peoples
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[QE-users] Quantum Espresso installation problem-get Error from "make pw"

2023-07-24 Thread 胡大展 

Dear sir,

My version is gcc 4.8.5, openmpi 1.10.2 and "Red Hat Enterprise Linux 
Server release 7.3 (Maipo)".


I'm a newbie of terminal user and I'm trying to install QE on terminal
that is linked to the supercomputer of Taiwan.
I follow the step from the video on EPW school, 
https://www.youtube.com/watch?v=TGKB-7GeRuU=922s.


Everything goes well untill (at 12:07) I inputed: ./configure.
I got nothing in "BLAS_LIBS", figure_1.
I tried to input: ./configure LIBDIRS="BLAS_LIBS" or ./configure 
LIBDIRS=BLAS_LIBS.

They're still not work and output figure_1.

And there is also an Error, when I input "make pw"(at 12:42), "make ph" 
and "make epw", figure_2.


The figure address: 
https://drive.google.com/drive/folders/1nCVAoRG-XpR6PTLznd0tXJlPBqJEfagO?usp=sharing


Is there any method to fix these problem? I'm very aprreciated if you 
fix it!


Please give me some instruction or need any detail information!

Best regards,

Dai-Chan Hu___
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[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
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Re: [QE-users] Quantum Entanglement

2023-07-24 Thread Stefano Baroni 
OMG

--
Stefano Baroni, Trieste -- swift message written and sent on the go

Il giorno 24 lug 2023, alle ore 09:12, KRISHNENDU MUKHERJEE 
 ha scritto:



Dear members,

 Does the correlation function take care of quantum entanglement of electron 
wave-functions ?

Thank you,
Regards,
Krishnendu


___
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[QE-users] Quantum Entanglement

2023-07-24 Thread KRISHNENDU MUKHERJEE 

Dear members, 

Does the correlation function take care of quantum entanglement of electron 
wave-functions ? 

Thank you, 
Regards, 
Krishnendu 

___
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