[QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM

[Paolo Giannozzi]

I cannot reproduce your problem with different pseudopotentials (I don't 
have those you used)

Paolo

On 9/11/23 09:57, Aziz Ogutlu wrote:
> Hi Paolo,
> 
> I attached scf.out file.
> 
> The error is important for us, because when we use command in slurm 
> script, it gives this error:
> 
> "forrtl: severe (174): SIGSEGV, segmentation fault occurred"
> 
> On 9/9/23 11:41, Paolo Giannozzi wrote:
>> It is not necessarily a serious problem: most likely it means that the 
>> output dimension of an array is zero. It may happen under some 
>> circumstances and if there is not a safeguard in the code you may get 
>> that message, but it may (or may not) have no consequences. It would 
>> be useful to see an output where this probel occurs
>>
>> Paolo
>>
>> On 08/09/2023 16:23, Aziz Ogutlu wrote:
>>> Dear QE community,
>>>
>>> We're using Quantum Espresso 7.1 on HPC system. When we run pw.x like 
>>> this:
>>>
>>> ...
>>>
>>> mpirun pw.x < scf.in > scf.out
>>>
>>> ...
>>>
>>> On scf.out file there is error messages like this:
>>>
>>> ...
>>>
>>> Intel MKL ERROR: Parameter 10 was incorrect on entry to ZGEMM .
>>>
>>> ...
>>>
>>> scf.in file is like this:
>>>
>>> ...
>>>
>>> &CONTROL
>>>      calculation='vc-relax',
>>>      pseudo_dir = '/Research/QE/pseudo',
>>>      outdir='./'
>>>      prefix=fec,
>>>      verbosity= 'high',
>>>      wf_collect=.true.,
>>>      tprnfor = .true.,
>>>      tstress = .true.
>>> /
>>> &SYSTEM
>>>      ibrav=0,
>>>      nat = 4,
>>>      ntyp = 2,
>>>      ecutwfc = 90,
>>>      ecutrho = 800,
>>>      occupations = fixed
>>>      smearing = gauss
>>>      starting_magnetization(1) = 3.0
>>>      starting_magnetization(2) = 3.0
>>>      !noncolin =.true.
>>>      !lspinorb =.true.
>>>      force_symmorphic=.true.
>>> /
>>> &ELECTRONS
>>>      electron_maxstep=500
>>>      conv_thr=1d-08,
>>>      mixing_beta=0.3d0,
>>>      startingwfc='random'
>>>      diagonalization='cg'
>>> /
>>>   &ions
>>>    ion_dynamics='bfgs'
>>>   /
>>> &CELL
>>>    cell_dynamics = 'bfgs'
>>>    !cell_dofree='2Dxy'
>>>   /
>>>
>>> ATOMIC_SPECIES
>>>   Fe 55.850 Fe.upf
>>>   C 12.001 C.upf
>>>
>>> ATOMIC_POSITIONS crystal
>>> Fe           0.2500002150       0.2500002090       0.4999999625
>>> Fe           0.7499997590       0.7499997910       0.4999999625
>>> C            0.2499999040       0.7500000480       0.4774516038
>>> C            0.7500000060       0.2499999030       0.5225483962
>>>
>>> CELL_PARAMETERS angstrom
>>>        3.4881110791       0.0000014957       0.0000000000
>>>       -0.0000008267       3.4881110144       0.0000000000
>>>        0.0000000000       0.0000000000      28.1175561443
>>>
>>> K_POINTS automatic
>>> 16 16 1 0 0 0
>>>
>>> HUBBARD (ortho-atomic)
>>> U Fe-3d 3.0
>>>
>>> ...
>>>
>>> What can the error be about?
>>>
>>

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222