[QE-developers] A problem of parallel excuting pwcond.x(SOC)
Hamideh Kahnouji
hkahnouji8 at gmail.com
Fri Aug 24 09:46:35 CEST 2018
Dear all,
I tried to calculate conduction of WS2 single layer without and with
spin-orbit coupling (SOC) by "pwcond".Calculation without SOC had been done
successfully by 32 cores.But for calculation with SOC I used 16 and 32
cores I saw this error.
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 13838 RUNNING AT node588
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
I think I need more RAM ,Therefore, I used 64 and 128 cores, the
code will stop at line
" ngper, shell number = 804 82
ngper, n2d = 804 391
--- E-Ef = 0.0000000 k = 0.5000000 0.5000000
--- ie = 1 ik = 1"
and showed
"forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
pwcond.x 00000000025AD7C9 Unknown Unknown Unknown
pwcond.x 00000000025AC140 Unknown Unknown Unknown
pwcond.x 000000000255DBC2 Unknown Unknown Unknown
pwcond.x 00000000024F15F3 Unknown Unknown Unknown
pwcond.x 00000000024F753B Unknown Unknown Unknown
libpthread.so.0 0000003F2280F710 Unknown Unknown Unknown
pwcond.x 00000000004F9B35 scatter_forw_ 444
scatter_forw.
f90
pwcond.x 00000000004ADD66 do_cond_ 518
do_cond.f90
pwcond.x 00000000004A8B42 MAIN__ 22 co
So could you tell me how can I fix this error so that I can using
more cores to excute pwcond.x? I met this problem in both 6.2.1 and
6.3.
The input for PWSCF:
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/homes/hp0330/pseudo',
outdir='./TMP'
prefix='center'
tprnfor = .true.
verbosity='high'
/
&system
ibrav = 8, celldm(1) =10.425257341,celldm(2)= 5.4437266180503983,
celldm(3)=6.927332448884853, nat=144, ntyp= 3,
ecutwfc = 50, ecutrho = 400.0
occupations='smearing', smearing='methfessel-paxton', degauss=0.005
vdw_corr= 'Grimme-D2'
noncolin= .true.
lspinorb=.true.
/
&electrons
diagonalization='david'
mixing_beta = 0.2
electron_maxstep =1000
/
&ions
/
ATOMIC_SPECIES
W 183.84 W.rel-pbe-spn-rrkjus_psl.0.2.3.UPF
S 32.064 S.rel-pbe-n-rrkjus_psl.0.1.UPF
Zr 91.224 Zr.rel-pbe-spn-rrkjus_psl.0.2.3.UPF
ATOMIC_POSITIONS {crystal}
W 0.973739000 0.500000000 0.000174000 0 0 0
W 0.973739000 0.500000000 0.083508000 0 0 0
W 0.973739000 0.500000000 0.166841000 0 0 0
W 0.973739000 0.500000000 0.250174000 0 0 0
W 0.973739000 0.500000000 0.333508000 0 0 0
W 0.973739000 0.500000000 0.416841000 0 0 0
W 0.973739000 0.500000000 0.500174000 0 0 0
W 0.973739000 0.500000000 0.583507000 0 0 0
W 0.973739000 0.500000000 0.666841000 0 0 0
W 0.973739000 0.500000000 0.750174000 0 0 0
W 0.973739000 0.500000000 0.833507000 0 0 0
W 0.973739000 0.500000000 0.916841000 0 0 0
S 0.141490000 0.447273000 0.041475000 0 0 0
S 0.141490000 0.447273000 0.124808000 0 0 0
S 0.141490000 0.447273000 0.208141000 0 0 0
S 0.141490000 0.447273000 0.291475000 0 0 0
S 0.141490000 0.447273000 0.374808000 0 0 0
S 0.141490000 0.447273000 0.458141000 0 0 0
S 0.141490000 0.447273000 0.541475000 0 0 0
S 0.141490000 0.447273000 0.624808000 0 0 0
S 0.141490000 0.447273000 0.708141000 0 0 0
S 0.141490000 0.447273000 0.791475000 0 0 0
S 0.141490000 0.447273000 0.874808000 0 0 0
S 0.141490000 0.447273000 0.958141000 0 0 0
S 0.141662000 0.552021000 0.042016000 0 0 0
S 0.141662000 0.552021000 0.125349000 0 0 0
S 0.141662000 0.552021000 0.208683000 0 0 0
S 0.141662000 0.552021000 0.292016000 0 0 0
S 0.141662000 0.552021000 0.375349000 0 0 0
S 0.141662000 0.552021000 0.458683000 0 0 0
S 0.141662000 0.552021000 0.542016000 0 0 0
S 0.141662000 0.552021000 0.625349000 0 0 0
S 0.141662000 0.552021000 0.708683000 0 0 0
S 0.141662000 0.552021000 0.792016000 0 0 0
S 0.141662000 0.552021000 0.875349000 0 0 0
S 0.141662000 0.552021000 0.958683000 0 0 0
W 0.474891000 0.499624000 0.041559000 0 0 0
W 0.474891000 0.499624000 0.124892000 0 0 0
W 0.474891000 0.499624000 0.208226000 0 0 0
W 0.474891000 0.499624000 0.291559000 0 0 0
W 0.474891000 0.499624000 0.374892000 0 0 0
W 0.474891000 0.499624000 0.458226000 0 0 0
W 0.474891000 0.499624000 0.541559000 0 0 0
W 0.474891000 0.499624000 0.624892000 0 0 0
W 0.474891000 0.499624000 0.708226000 0 0 0
W 0.474891000 0.499624000 0.791559000 0 0 0
W 0.474891000 0.499624000 0.874892000 0 0 0
W 0.474891000 0.499624000 0.958226000 0 0 0
S 0.640323000 0.447589000 0.999527000 0 0 0
S 0.640323000 0.447589000 0.082860000 0 0 0
S 0.640323000 0.447589000 0.166193000 0 0 0
S 0.640323000 0.447589000 0.249527000 0 0 0
S 0.640323000 0.447589000 0.332860000 0 0 0
S 0.640323000 0.447589000 0.416193000 0 0 0
S 0.640323000 0.447589000 0.499527000 0 0 0
S 0.640323000 0.447589000 0.582860000 0 0 0
S 0.640323000 0.447589000 0.666193000 0 0 0
S 0.640323000 0.447589000 0.749527000 0 0 0
S 0.640323000 0.447589000 0.832860000 0 0 0
S 0.640323000 0.447589000 0.916193000 0 0 0
S 0.640490000 0.552338000 0.000066000 0 0 0
S 0.640490000 0.552338000 0.083399000 0 0 0
S 0.640490000 0.552338000 0.166732000 0 0 0
S 0.640490000 0.552338000 0.250066000 0 0 0
S 0.640490000 0.552338000 0.333399000 0 0 0
S 0.640490000 0.552338000 0.416732000 0 0 0
S 0.640490000 0.552338000 0.500066000 0 0 0
S 0.640490000 0.552338000 0.583399000 0 0 0
S 0.640490000 0.552338000 0.666732000 0 0 0
S 0.640490000 0.552338000 0.750066000 0 0 0
S 0.640490000 0.552338000 0.833399000 0 0 0
S 0.640490000 0.552338000 0.916732000 0 0 0
Zr 0.976583842 0.383451946 -0.000139099
Zr 0.975803513 0.381937807 0.085358380
Zr 0.977599473 0.382669872 0.833099615
Zr 0.976179426 0.384068265 0.915425940
Zr 0.476889634 0.383859266 0.042249407
Zr 0.477454667 0.382623913 0.124558339
Zr 0.475361081 0.381679089 0.872318601
Zr 0.476413753 0.383206321 0.957769099
Zr 0.137965673 0.290386107 0.042130140
Zr 0.113997026 0.288903967 0.121397433
Zr 0.138587268 0.289045738 0.875226075
Zr 0.136175321 0.290282305 0.957411535
Zr 0.636379915 0.290340140 -0.000129138
Zr 0.639622703 0.289077169 0.082190312
Zr 0.612659921 0.289190546 0.835804594
Zr 0.638015544 0.290182605 0.915146127
Zr 0.974228332 0.195235042 0.000004842
Zr 0.971647412 0.194621115 0.082208986
Zr 0.992300449 0.193541210 0.837245402
Zr 0.975111219 0.194487577 0.916339004
Zr 0.474766734 0.194870473 0.040981731
Zr 0.492765976 0.193835267 0.120076276
Zr 0.471693925 0.194727769 0.874900365
Zr 0.474383398 0.195184405 0.957254059
Zr 0.141149000 0.100176000 0.041293000 0 0 0
Zr 0.141149000 0.100176000 0.124626000 0 0 0
Zr 0.141149000 0.100176000 0.874626000 0 0 0
Zr 0.141149000 0.100176000 0.957960000 0 0 0
Zr 0.639984000 0.100494000 0.000004000 0 0 0
Zr 0.639984000 0.100494000 0.082680000 0 0 0
Zr 0.639984000 0.100494000 0.832680000 0 0 0
Zr 0.639984000 0.100494000 0.916013000 0 0 0
Zr 0.973195000 0.000004000 0.000032000 0 0 0
Zr 0.973195000 0.000004000 0.083365000 0 0 0
Zr 0.973195000 0.000004000 0.833365000 0 0 0
Zr 0.973195000 0.000004000 0.916698000 0 0 0
Zr 0.474357000 0.000004000 0.041417000 0 0 0
Zr 0.474357000 0.000004000 0.124750000 0 0 0
Zr 0.474357000 0.000004000 0.874750000 0 0 0
Zr 0.474357000 0.000004000 0.958083000 0 0 0
Zr 0.976698747 0.616245024 0.000427126
Zr 0.975329598 0.617801009 0.085879129
Zr 0.978075161 0.616795523 0.833696098
Zr 0.976979897 0.615634538 0.915956067
Zr 0.476559852 0.615680061 0.042791694
Zr 0.477306891 0.617160283 0.125144243
Zr 0.476032870 0.617872170 0.872846567
Zr 0.476760579 0.616347188 0.958313894
Zr 0.138337290 0.709258919 0.043100673
Zr 0.112921144 0.710334699 0.122427706
Zr 0.139748809 0.710585605 0.876102830
Zr 0.136553988 0.709234667 0.958357525
Zr 0.636349295 0.709361825 0.000852777
Zr 0.638912343 0.710638504 0.083064283
Zr 0.614163611 0.710787321 0.836803514
Zr 0.638288749 0.709390726 0.916107242
Zr 0.974387940 0.804232873 0.000966231
Zr 0.972039767 0.804853879 0.083237196
Zr 0.992711700 0.805770612 0.838134360
Zr 0.975065475 0.804961796 0.917273999
Zr 0.475637076 0.805054280 0.041837109
Zr 0.492929208 0.806262827 0.120973619
Zr 0.471930964 0.804975625 0.875907913
Zr 0.474678996 0.804401347 0.958159328
Zr 0.141439000 0.899128000 0.041934000 0 0 0
Zr 0.141439000 0.899128000 0.125267000 0 0 0
Zr 0.141439000 0.899128000 0.875267000 0 0 0
Zr 0.141439000 0.899128000 0.958600000 0 0 0
Zr 0.640281000 0.899446000 0.000004000 0 0 0
Zr 0.640281000 0.899446000 0.083320000 0 0 0
Zr 0.640281000 0.899446000 0.833320000 0 0 0
Zr 0.640281000 0.899446000 0.916654000 0 0 0
K_POINTS (automatic)
10 1 1 0 0 0
The input for PWCOND:
&inputcond
outdir='./TMP/',
prefixl='lead',
prefixs='center',
tran_file='trans.dat',
ikind=1,
energy0=0,
denergy=0.0,
nz1 = 15
delgep=1.d-7,
&
6
0 0 0.1
0.1 0 0.2
0.2 0 0.2
0.3 0 0.2
0.4 0 0.2
0.5 0 0.1
5
-0.2
-0.1
0.0
0.1
0.2
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