EPW Forum

Dear EPW community,

I was trying to run epw for superconductivity parallell on 48 cores, then I encountered the error as "= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 155177 RUNNING AT node2
= EXIT CODE: 134
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
"
Here I attach my epw.in file and the last part of the output file.
epw.in:
--
&inputepw
prefix = 'MgB2',
amass(1) = 24.305,
amass(2) = 10.811
outdir = './'

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

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 5,

wannierize = .true.
num_iter = 500
dis_froz_max= 8.8
proj(1) = 'B:pz'
proj(2) = 'f=0.5,1.0,0.5:s'
proj(3) = 'f=0.0,0.5,0.5:s'
proj(4) = 'f=0.5,0.5,0.5:s'

iverbosity = 2


eps_acustic = 2.0 ! Lowest boundary for the
ephwrite = .true. ! Writes .ephmat files used when wliasberg = .true.

fsthick = 1 ! eV
degaussw = 0.10 ! eV
nsmear = 1
delta_smear = 0.04 ! eV

degaussq = 0.5 ! meV
nqstep = 500

eliashberg = .true.

laniso = .true.
limag = .true.
lpade = .true.

conv_thr_iaxis = 1.0d-4

wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 3
temps = 40 50 60

nsiter = 500

muc = 0.16

dvscf_dir = '../../../save'
mp_mesh_k = .true.
nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6

nkf1 = 60
nkf2 = 60
nkf3 = 60

nqf1 = 20
nqf2 = 20
nqf3 = 20
/

part of output:
All q-points are done, no need to restart !!
===================================================================
Memory usage: VmHWM = 78Mb
VmPeak = 881Mb
===================================================================


===================================================================
Solve anisotropic Eliashberg equations
===================================================================


Finish reading freq file

Fermi level (eV) = 6.4697400972E+00
DOS(states/spin/eV/Unit Cell) = 3.4384419355E-01
Electron smearing (eV) = 1.0000000000E-01
Fermi window (eV) = 1.0000000000E+00
Nr irreducible k-points within the Fermi shell = 6093 out of 10261

2 bands within the Fermi window


Finish reading egnv file


Max nr of q-points = 4739


Finish reading ikmap files


Start reading .ephmat files


Finish reading .ephmat files

Electron-phonon coupling strength = 1.0576031

Estimated Allen-Dynes Tc = 23.338688 K for muc = 0.16000

Estimated w_log in Allen-Dynes Tc = 35.894876 meV

Estimated BCS superconducting gap = 3.539664 meV

WARNING WARNING WARNING

The code may crash since tempsmin = 40.000 K is larger than Allen-Dynes Tc = 23.339 K

temp( 1) = 40.00000 K

Solve anisotropic Eliashberg equations on imaginary-axis

Total number of frequency points nsiw( 1) = 46
Cutoff frequency wscut = 1.0071


Size of allocated memory per pool: ~= 2.1273 Gb
iter ethr znormi deltai [meV]
1 2.769015E+00 2.037771E+00 3.089868E+00
2 5.561795E-01 2.037605E+00 3.147044E+00
3 1.450283E-01 2.035324E+00 3.184261E+00
4 1.233927E-01 2.030677E+00 3.258026E+00
5 5.947376E-02 2.021880E+00 3.601840E+00
6 4.434783E-02 2.015298E+00 3.839174E+00
7 1.080637E-02 2.019203E+00 3.772663E+00
8 7.835614E-03 2.017941E+00 3.799664E+00
9 1.794057E-02 2.017068E+00 3.843091E+00
10 4.762320E-03 2.017134E+00 3.855031E+00
.........
100 3.472698E-04 2.002368E+00 4.563752E+00
101 1.623565E-04 2.002354E+00 4.564409E+00
102 1.917016E-04 2.002335E+00 4.565225E+00
103 1.996898E-04 2.002321E+00 4.566012E+00
104 3.063559E-04 2.002290E+00 4.567337E+00
105 1.760265E-04 2.002276E+00 4.568047E+00
106 2.380709E-04 2.002253E+00 4.569049E+00
107 2.405767E-04 2.002231E+00 4.570054E+00
108 1.186710E-04 2.002219E+00 4.570605E+00
109 1.959417E-04 2.002202E+00 4.571442E+00
110 2.133831E-04 2.002182E+00 4.572324E+00
111 9.188006E-05 2.002172E+00 4.572746E+00
Convergence was reached in nsiter = 111


Size of allocated memory per pool: ~= 2.1148 Gb
iaxis_imag : 3434.41s CPU 3457.57s WALL ( 1 calls)


Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
Cutoff frequency wscut = 1.0000


Size of allocated memory per pool: ~= 2.4622 Gb
pade Re[znorm] Re[delta] [meV]
42 2.129620E+00 3.285988E+00

Convergence was reached for N = 42 Pade approximants


===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 155177 RUNNING AT node2
= EXIT CODE: 134
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 155177 RUNNING AT node2
= EXIT CODE: 6
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================

Would you please tell me the cause of this error and how to solve it?

Best regards,
Kevin

Dear Kevin:

It might not be related to your current issue, but there are some cases resulting in the out-of-bound error in the superconductivity calculations.
Which is the last file written to disk?

Sincerely,

H. Lee

Hi Lee,

Thanks for your reply.

According to the time of files being produced, the latest files written to disk are MgB2.a2f*, MgB2.lambda* and MgB2.phdos*. Please see attached screenshots.

Do I need to change some of the parameters in the epw.in to solve this problem?

Best regards,
Kevin