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honeyiclover鐵蟲 (初入文壇)
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[求助]
VASP提任務(wù)一直出錯(cuò) LAPACK: Routine ZPOTRF failed! 1
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新手學(xué)習(xí)vasp 一起步就碰壁 糾結(jié)啊~~遇到任務(wù)失敗的問題 在小木蟲搜索了相關(guān)的答案 試了都不能解決 可能別人的情況和我的有點(diǎn)不一樣 想請(qǐng)教下各位高手 指點(diǎn)迷津啊~ 這是我的nohup.out文件 mpiexec_node01 (mpiexec 377): no msg recvd from mpd when expecting ack of request running on 2 nodes distr: one band on 1 nodes, 2 groups vasp.4.6.31 08Feb07 complex POSCAR found : 3 types and 6 ions LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... 2 reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.315889561312E+03 0.31589E+03 -0.16245E+04 1288 0.169E+03 DAV: 2 -0.742024222678E+01 -0.32331E+03 -0.31091E+03 1880 0.328E+02 DAV: 3 -0.542294693278E+02 -0.46809E+02 -0.45586E+02 1448 0.124E+02 DAV: 4 -0.586718808599E+02 -0.44424E+01 -0.43861E+01 2200 0.298E+01 DAV: 5 -0.587917757228E+02 -0.11989E+00 -0.11974E+00 1864 0.532E+00 0.402E+01 DAV: 6 -0.531676200329E+03 -0.47288E+03 -0.65268E+03 2008 0.382E+02 0.109E+02 DAV: 7 -0.158441662952E+03 0.37323E+03 -0.55971E+02 1632 0.227E+02 0.849E+01 DAV: 8 -0.101603205315E+03 0.56838E+02 -0.10454E+02 1888 0.565E+01 0.772E+01 DAV: 9 -0.118917031927E+03 -0.17314E+02 -0.88139E+00 2464 0.184E+01 0.774E+01 DAV: 10 -0.186982136996E+03 -0.68065E+02 -0.95548E+00 1704 0.261E+01 0.825E+01 DAV: 11 -0.903927570776E+02 0.96589E+02 -0.14197E+01 1760 0.272E+01 0.743E+01 DAV: 12 -0.241602438008E+03 -0.15121E+03 -0.37816E+03 1776 0.178E+02 0.823E+01 DAV: 13 -0.190912524264E+03 0.50690E+02 -0.37525E+02 2048 0.813E+01 0.791E+01 DAV: 14 -0.135614784925E+03 0.55298E+02 -0.41608E+01 1584 0.303E+01 0.744E+01 DAV: 15 -0.686691044082E+02 0.66946E+02 -0.41080E+02 2088 0.102E+02 0.629E+01 DAV: 16 -0.822436056416E+02 -0.13575E+02 -0.58583E+01 2120 0.343E+01 0.725E+01 DAV: 17 -0.497364736712E+02 0.32507E+02 -0.46995E+02 1864 0.559E+01 0.328E+01 DAV: 18 -0.589715393380E+02 -0.92351E+01 -0.17899E+01 1952 0.229E+01 0.573E+01 DAV: 19 -0.441976834094E+02 0.14774E+02 -0.50846E+01 1840 0.269E+01 0.164E+01 DAV: 20 -0.528359288408E+02 -0.86382E+01 -0.13495E+01 1904 0.204E+01 0.417E+01 DAV: 21 -0.992350243288E+02 -0.46399E+02 -0.18674E+01 1344 0.513E+01 0.705E+01 DAV: 22 -0.541963557966E+02 0.45039E+02 -0.78109E+00 1528 0.249E+01 0.509E+01 DAV: 23 -0.553334075402E+02 -0.11371E+01 -0.82674E-01 1808 0.481E+00 0.537E+01 DAV: 24 -0.497077525062E+02 0.56257E+01 -0.27033E+00 1856 0.774E+00 0.373E+01 DAV: 25 -0.522196071326E+02 -0.25119E+01 -0.55396E-01 1768 0.658E+00 0.468E+01 DAV: 26 -0.548089129286E+02 -0.25893E+01 -0.10719E+00 1896 0.645E+00 0.535E+01 DAV: 27 -0.479506647035E+02 0.68582E+01 -0.45047E+00 1864 0.116E+01 0.329E+01 DAV: 28 -0.509057754276E+02 -0.29551E+01 -0.62193E+00 1920 0.107E+01 0.363E+01 DAV: 29 -0.490479600669E+02 0.18578E+01 -0.33564E+00 2320 0.154E+01 0.287E+01 DAV: 30 -0.503977789090E+02 -0.13498E+01 -0.13560E+01 2208 0.150E+01 0.238E+01 DAV: 31 -0.484516383756E+02 0.19461E+01 -0.10941E+01 2312 0.199E+01 0.137E+01 DAV: 32 -0.514397619074E+02 -0.29881E+01 -0.32526E+01 2296 0.165E+01 0.117E+01 DAV: 33 -0.511262030711E+02 0.31356E+00 -0.25126E+01 2392 0.212E+01 0.120E+01 DAV: 34 -0.521232176353E+02 -0.99701E+00 -0.45058E+01 2344 0.199E+01 0.126E+01 DAV: 35 -0.511878145558E+02 0.93540E+00 -0.37246E+01 2368 0.226E+01 0.119E+01 DAV: 36 -0.538227140324E+02 -0.26349E+01 -0.46860E+01 2152 0.195E+01 0.259E+01 DAV: 37 -0.490798157121E+02 0.47429E+01 -0.34927E+01 2112 0.377E+01 0.118E+01 DAV: 38 -0.642318915001E+02 -0.15152E+02 -0.15445E+02 2360 0.529E+01 0.538E+01 DAV: 39 -0.877772293320E+02 -0.23545E+02 -0.89089E+01 1832 0.485E+01 0.751E+01 DAV: 40 -0.670167746448E+02 0.20760E+02 -0.10074E+01 1904 0.159E+01 0.681E+01 DAV: 41 -0.445833889217E+02 0.22433E+02 -0.96117E+01 1816 0.279E+01 0.191E+01 DAV: 42 -0.541773118424E+02 -0.95939E+01 -0.31125E+01 2200 0.215E+01 0.463E+01 DAV: 43 -0.488412289033E+02 0.53361E+01 -0.10008E+01 2088 0.110E+01 0.328E+01 DAV: 44 -0.438564127380E+02 0.49848E+01 -0.32668E+01 2016 0.179E+01 0.496E+00 DAV: 45 -0.631547565772E+02 -0.19298E+02 -0.81196E+01 2096 0.422E+01 0.606E+01 DAV: 46 -0.433252915870E+02 0.19829E+02 -0.76860E+01 1952 0.386E+01 0.688E+00 DAV: 47 -0.451956567886E+02 -0.18704E+01 -0.12633E+01 2096 0.120E+01 0.916E+00 DAV: 48 -0.484670872558E+02 -0.32714E+01 -0.18776E+01 2160 0.161E+01 0.115E+01 DAV: 49 -0.500920287397E+02 -0.16249E+01 -0.53084E+01 2288 0.167E+01 0.650E+00 DAV: 50 -0.501680789967E+02 -0.76050E-01 -0.56637E+01 2336 0.192E+01 0.620E+00 DAV: 51 -0.508993189553E+02 -0.73124E+00 -0.66458E+01 2368 0.239E+01 0.112E+01 DAV: 52 -0.511739632781E+02 -0.27464E+00 -0.74379E+01 2144 0.241E+01 0.135E+01 DAV: 53 -0.516072772997E+02 -0.43331E+00 -0.76805E+01 2320 0.208E+01 0.179E+01 DAV: 54 -0.515848513974E+02 0.22426E-01 -0.73495E+01 2232 0.213E+01 0.199E+01 DAV: 55 -0.528579757274E+02 -0.12731E+01 -0.74259E+01 2424 0.194E+01 0.256E+01 DAV: 56 -0.504002897712E+02 0.24577E+01 -0.63454E+01 2248 0.166E+01 0.184E+01 DAV: 57 -0.514462078531E+02 -0.10459E+01 -0.78757E+01 2352 0.156E+01 0.178E+01 DAV: 58 -0.507514956535E+02 0.69471E+00 -0.72052E+01 2304 0.175E+01 0.170E+01 DAV: 59 -0.518829224051E+02 -0.11314E+01 -0.85647E+01 2344 0.173E+01 0.180E+01 DAV: 60 -0.510923970587E+02 0.79053E+00 -0.72260E+01 2376 0.183E+01 1 F= -.51092397E+02 E0= -.51051040E+02 d E =-.510924E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.602E+00 g(S)= 0.486E+04 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.486E+04 bond charge predicted LAPACK: Routine ZPOTRF failed! 1 LAPACK: Routine ZPOTRF failed! 1 希望不吝賜教 先謝謝大家了~ |
vasp編譯問題集錦 |

鐵蟲 (初入文壇)
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怎么沒有人啊~~ 我先把 poscar kpoints incar文件貼出來吧 有遇到類似問題 已經(jīng)解決的朋友 望賜教~~ INCAR: SYSTEM=SiTiGd ENCUT=350 ISTART=2 ICHARG=2 ISMEAR=0 GGA=PE SIGMA=0.1 EDIFF=1.0E-05 EDIFFG=-0.01 IBRION=2 ISIF=3 NSW=99 PREC=HIGH LWAVE=.FALSE. KPOINTS: Automatic generation 0 Monhkorst-Pack 7 7 4 0.0 0.0 0.0 POSCAR: SiTiGd 1.00000000000000 4.049000000000001 0.000000000000000 0.000000000000000 0.000000000000000 4.049000000000000 0.000000000000000 0.000000000000000 0.000000000000000 7.648000000000002 2 2 2 Direct 0.2500000000000000 0.2500000000000000 0.2300000041723248 -0.2500000000000000 0.7499999999999999 -0.2300000041723248 0.7500000000000000 0.2500000000000000 -0.0000000000000000 0.2500000000000000 0.7500000000000000 -0.0000000000000000 0.2500000000000000 0.2500000000000000 0.6499999761581410 -0.2500000000000000 0.7499999999999999 -0.6499999761581411 |

鐵蟲 (初入文壇)

金蟲 (小有名氣)
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