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