EPW Forum

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

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.

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

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

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.

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

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.

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

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.

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