MPIRUN errors

Post here questions linked with issue while running the EPW code

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eliephys78
Posts: 82
Joined: Thu May 05, 2016 5:18 pm
Affiliation:

MPIRUN errors

Post by eliephys78 »

Dear all,

I am getting the same "mpirun error" that has been reported earlier in the forum. I have run the MgB2 example and it went smoothly. i cannot see anything wrong with my input for the system i am working.

--
&inputepw
prefix = 'ms'
amass(1) = 32.07
amass(2) = 95.94
outdir = './'

ep_coupling = .true.
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

nbndsub = 11
nbndskip = 0

wannierize = .true.
num_iter = 300
proj(1) = 'S:p'
proj(2) = 'Mo:d'
dis_froz_min = -8.0d0
dis_froz_max = 3.0d0

iverbosity = 0

elinterp = .true.
phinterp = .true.

a2f=.false.
elecselfen=.true.
phonselfen=.true.

tshuffle2 = .true.
tphases = .false.

parallel_k = .true.
parallel_q = .false.


fsthick = 1.3 ! eV
eptemp = 300 ! K
degaussw = 0.10 ! eV

degaussq = 0.5 ! meV
nqstep = 500

dvscf_dir = '/fefs1/physics/eamoujaes/MS/phonons/save'

nk1 = 12
nk2 = 12
nk3 = 12

nq1 = 6
nq2 = 6
nq3 = 6


nkf1 = 20
nkf2 = 20
nkf3 = 20

nqf1 = 20
nqf2 = 20
nqf3 = 20
/
28 cartesian
0.000000000 0.000000000 0.000000000 1.0
0.000000000 0.000000000 0.025641026 1.0
0.000000000 0.000000000 0.051282051 1.0
0.000000000 0.000000000 -0.076923077 1.0
0.000000000 0.192450090 0.000000000 1.0
0.000000000 0.192450090 0.025641026 1.0
0.000000000 0.192450090 0.051282051 1.0
0.000000000 0.192450090 -0.076923077 1.0
0.000000000 0.384900179 0.000000000 1.0
0.000000000 0.384900179 0.025641026 1.0
0.000000000 0.384900179 0.051282051 1.0
0.000000000 0.384900179 -0.076923077 1.0
0.000000000 -0.577350269 0.000000000 1.0
0.000000000 -0.577350269 0.025641026 1.0
Physics Department
university of Rondonia Brazil
Porto Velho- Rondonia

hanwooh
Posts: 16
Joined: Sat Apr 02, 2016 5:55 pm
Affiliation:

Re: MPIRUN errors

Post by hanwooh »

Dear eliephys78,

I think your weights of q-points are strange. Do all q-points have the same weight of 1?

According to my previous experience which is related with mpirun errors, you should input q-points with their appropriate weights.

Please refer to the my question.[http://epwforum.uk/viewtopic.php?f=6&t=53]

Best regards,

Woohyun Han.

eliephys78
Posts: 82
Joined: Thu May 05, 2016 5:18 pm
Affiliation:

Re: MPIRUN errors

Post by eliephys78 »

Dear hanwooh,

these are not real the weights of the q-points. i thought the EPW people mentioned that this is not important. However, i will try doing that and get back to you.

thank you
Physics Department
university of Rondonia Brazil
Porto Velho- Rondonia

roxana
Posts: 172
Joined: Fri Jan 22, 2016 6:48 pm
Affiliation:

Re: MPIRUN errors

Post by roxana »

Hi,

I noticed that all listed q-points have 0.0 as the component along x-axis. This doesn't seem correct for a 6x6x6 q-mesh.

Best,
Roxana
Roxana Margine
Associate Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York

eliephys78
Posts: 82
Joined: Thu May 05, 2016 5:18 pm
Affiliation:

Re: MPIRUN errors

Post by eliephys78 »

Dear Roxana,

the q-points are posted are only a few points. Not all points have zero x coordinate. I have also put the correct weights for each point but in vain. I still have the mpirun error.
Physics Department
university of Rondonia Brazil
Porto Velho- Rondonia

sponce
Site Admin
Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: MPIRUN errors

Post by sponce »

Hi eliephys78,

Can you post the mpi error you are having and also tell us which mpi implementation you used to compile EPW?

Best,

Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com

eliephys78
Posts: 82
Joined: Thu May 05, 2016 5:18 pm
Affiliation:

Re: MPIRUN errors

Post by eliephys78 »

The error I am getting is the following:

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want

file S.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
file Mo.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized

G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 685 385 163 94215 40573 10761

-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

Process name: [[52296,1],10]
Exit code: 1

Running the command mpiexec --version, i get

pbs_version=PBSPro_12.2.0.133411

I have run the MgB2 example and there were no errors so i do not think it is not a compiler problem.
Physics Department
university of Rondonia Brazil
Porto Velho- Rondonia

sponce
Site Admin
Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: MPIRUN errors

Post by sponce »

Hi,

Maybe look into the error file that should be produced by PBS.

Also, could you try with LDA psp for you MoS2 calculation.

It should be ok but just to be sure.

Best,

Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com

eliephys78
Posts: 82
Joined: Thu May 05, 2016 5:18 pm
Affiliation:

Re: MPIRUN errors

Post by eliephys78 »

Dear Samuel,

the PBS error is:

epw.x:18529 terminated with signal 11 at PC=43e9ea SP=7fff40ba82f0. Backtrace:
/home/eamoujaes/espresso-5.4.0/bin/epw.x[0x43e9ea]
/home/eamoujaes/espresso-5.4.0/bin/epw.x[0x4042d1]
/home/eamoujaes/espresso-5.4.0/bin/epw.x[0x984c3a]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x2b035250ccdd]
/home/eamoujaes/espresso-5.4.0/bin/epw.x[0x404169]
/home/eamoujaes/espresso-5.4.0/bin/epw.x[0x43e9ea]
/home/eamoujaes/espresso-5.4.0/bin/epw.x[0x4042d1]
/home/eamoujaes/espresso-5.4.0/bin/epw.x[0x984c3a]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x2ad2ac01fcdd]
/home/eamoujaes/espresso-5.4.0/bin/epw.x[0x404169]

I have not obtained this when i ran the MgB2 example.
Physics Department
university of Rondonia Brazil
Porto Velho- Rondonia

sponce
Site Admin
Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: MPIRUN errors

Post by sponce »

Dear eliephys78,

The pbs error message is indeed not very useful.

I understand that the mgb2 example works for you.

One difference that I notice for example is the fact that the mgb2 example is made with lda psp.

PBE psp should be supported but not tested extensively at present. There might be a possible issue there.

Best,

Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com

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