Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO C H F
POSCAR found : 5 types and 44 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.219977778262E+04 0.21998E+04 -0.59710E+04 891 0.103E+03
DAV: 2 0.105583039039E+04 -0.11439E+04 -0.10989E+04 1233 0.253E+02
DAV: 3 0.836303985278E+03 -0.21953E+03 -0.21203E+03 1341 0.106E+02
DAV: 4 0.822125517686E+03 -0.14178E+02 -0.13835E+02 1251 0.273E+01
DAV: 5 0.821363922776E+03 -0.76159E+00 -0.74832E+00 1359 0.564E+00 0.148E+03
DAV: 6 0.614096907297E+03 -0.20727E+03 -0.34908E+03 1584 0.866E+01 0.386E+02
DAV: 7 -0.955194710562E+03 -0.15693E+04 -0.31342E+04 1665 0.196E+02 0.462E+02
DAV: 8 0.110665410189E+04 0.20618E+04 -0.83092E+03 1431 0.144E+02 0.521E+02
DAV: 9 0.935777215484E+03 -0.17088E+03 -0.25641E+03 1215 0.104E+02 0.397E+02
DAV: 10 0.871803393395E+03 -0.63974E+02 -0.52994E+02 1143 0.470E+01 0.355E+02
DAV: 11 0.876080853963E+03 0.42775E+01 -0.28792E+01 1071 0.139E+01 0.319E+02
DAV: 12 0.875684098237E+03 -0.39676E+00 -0.35814E+00 1152 0.437E+00 0.309E+02
DAV: 13 0.875161483200E+03 -0.52262E+00 -0.15215E+00 1215 0.231E+00 0.266E+02
DAV: 14 0.880867239400E+03 0.57058E+01 -0.28578E+00 1134 0.269E+00 0.281E+02
DAV: 15 0.840927689741E+03 -0.39940E+02 -0.29521E+02 1152 0.421E+01 0.176E+02
DAV: 16 0.863059762364E+03 0.22132E+02 -0.42720E+01 1143 0.161E+01 0.148E+02
DAV: 17 0.873672399443E+03 0.10613E+02 -0.10758E+02 1224 0.159E+01 0.173E+02
DAV: 18 0.900614555373E+03 0.26942E+02 -0.22404E+01 1098 0.770E+00 0.141E+02
DAV: 19 0.904815069299E+03 0.42005E+01 -0.43972E+01 1152 0.606E+00 0.127E+02
DAV: 20 0.908164103916E+03 0.33490E+01 -0.38129E+00 1107 0.303E+00 0.107E+02
DAV: 21 0.916059231904E+03 0.78951E+01 -0.17008E+01 1161 0.104E+01 0.115E+02
DAV: 22 0.919489229762E+03 0.34300E+01 -0.22211E+01 1089 0.538E+00 0.960E+01
DAV: 23 0.922727038859E+03 0.32378E+01 -0.19074E+00 1098 0.243E+00 0.983E+01
DAV: 24 0.925990859971E+03 0.32638E+01 -0.68919E+00 1143 0.264E+00 0.104E+02
DAV: 25 0.926244681512E+03 0.25382E+00 -0.83663E-01 1116 0.207E+00 0.981E+01
DAV: 26 0.930867097252E+03 0.46224E+01 -0.77650E-01 1071 0.284E+00 0.965E+01
DAV: 27 0.943545955480E+03 0.12679E+02 -0.10080E+01 1161 0.735E+00 0.100E+02
DAV: 28 0.949979402549E+03 0.64334E+01 -0.73742E+00 1017 0.738E+00 0.915E+01
DAV: 29 0.950975874484E+03 0.99647E+00 -0.12168E+01 1098 0.374E+00 0.900E+01
DAV: 30 0.953613970647E+03 0.26381E+01 -0.22225E+01 1053 0.347E+00 0.921E+01
DAV: 31 0.953740817288E+03 0.12685E+00 -0.12016E+00 936 0.155E+00 0.870E+01
DAV: 32 0.954763707749E+03 0.10229E+01 -0.19809E+00 1071 0.154E+00 0.811E+01
DAV: 33 0.955037285126E+03 0.27358E+00 -0.26904E+00 1062 0.274E+00 0.738E+01
DAV: 34 0.954497076147E+03 -0.54021E+00 -0.81672E-01 1116 0.173E+00 0.692E+01
DAV: 35 0.956678432330E+03 0.21814E+01 -0.27675E+00 1251 0.398E+00 0.644E+01
DAV: 36 0.956179853186E+03 -0.49858E+00 -0.66473E+00 1026 0.299E+00 0.613E+01
DAV: 37 0.956296651296E+03 0.11680E+00 -0.26022E-01 1107 0.116E+00 0.571E+01
DAV: 38 0.956433481067E+03 0.13683E+00 -0.75347E-02 1134 0.433E-01 0.580E+01
DAV: 39 0.956307355550E+03 -0.12613E+00 -0.33352E-02 1017 0.214E-01 0.585E+01
DAV: 40 0.956455220368E+03 0.14786E+00 -0.29756E-01 1053 0.739E-01 0.602E+01
DAV: 41 0.957536339017E+03 0.10811E+01 -0.57530E+00 1134 0.333E+00 0.581E+01
DAV: 42 0.957268850212E+03 -0.26749E+00 -0.35453E-01 1017 0.148E+00 0.589E+01
DAV: 43 0.957083355324E+03 -0.18549E+00 -0.11008E-01 1215 0.616E-01 0.573E+01
DAV: 44 0.958164834474E+03 0.10815E+01 -0.82549E-01 1179 0.158E+00 0.613E+01
DAV: 45 0.957831583412E+03 -0.33325E+00 -0.13812E+00 1107 0.242E+00 0.644E+01
DAV: 46 0.957810550158E+03 -0.21033E-01 -0.92864E-02 936 0.808E-01 0.645E+01
DAV: 47 0.957726726628E+03 -0.83824E-01 -0.24713E-02 1431 0.295E-01 0.642E+01
DAV: 48 0.957826421529E+03 0.99695E-01 -0.78597E-02 1278 0.383E-01 0.632E+01
DAV: 49 0.957743907103E+03 -0.82514E-01 -0.11907E+00 1233 0.913E-01 0.622E+01
DAV: 50 0.957865344780E+03 0.12144E+00 -0.13173E-01 1152 0.686E-01 0.577E+01
DAV: 51 0.957878942132E+03 0.13597E-01 -0.53071E-01 1188 0.124E+00 0.671E+01
DAV: 52 0.958205697034E+03 0.32675E+00 -0.17740E-01 1278 0.740E-01 0.630E+01
DAV: 53 0.958393011902E+03 0.18731E+00 -0.63976E-01 1287 0.153E+00 0.574E+01
DAV: 54 0.958557182356E+03 0.16417E+00 -0.10266E-01 945 0.703E-01 0.566E+01
DAV: 55 0.958713566531E+03 0.15638E+00 -0.23498E-01 1233 0.402E-01 0.564E+01
DAV: 56 0.949927659995E+03 -0.87859E+01 -0.42810E+01 1341 0.874E+00 0.795E+01
DAV: 57 0.949463292547E+03 -0.46437E+00 -0.22855E+00 990 0.464E+00 0.801E+01
DAV: 58 0.948972750054E+03 -0.49054E+00 -0.23479E+00 1098 0.417E+00 0.792E+01
DAV: 59 0.948421998333E+03 -0.55075E+00 -0.52836E-01 1044 0.157E+00 0.788E+01
DAV: 60 0.948184477931E+03 -0.23752E+00 -0.21322E+00 1044 0.137E+00 0.717E+01
DAV: 61 0.948242493946E+03 0.58016E-01 -0.30749E+00 1098 0.190E+00 0.692E+01
DAV: 62 0.947869222335E+03 -0.37327E+00 -0.28373E-01 1008 0.139E+00 0.665E+01
DAV: 63 0.947579756884E+03 -0.28947E+00 -0.36711E-01 1107 0.150E+00 0.623E+01
DAV: 64 0.946932646080E+03 -0.64711E+00 -0.26659E-01 1080 0.106E+00 0.616E+01
DAV: 65 0.945928163484E+03 -0.10045E+01 -0.31681E-01 1107 0.124E+00 0.598E+01
DAV: 66 0.938949348289E+03 -0.69788E+01 -0.16247E+01 1125 0.862E+00 0.664E+01
DAV: 67 0.919535066078E+03 -0.19414E+02 -0.38377E+01 1170 0.759E+00 0.723E+01
DAV: 68 0.944705958858E+03 0.25171E+02 -0.25288E+02 918 0.133E+01 0.715E+01
DAV: 69 0.933434637021E+03 -0.11271E+02 -0.39921E+01 936 0.770E+00 0.753E+01
DAV: 70 0.944866362196E+03 0.11432E+02 -0.25071E+02 900 0.173E+01 0.739E+01
DAV: 71 0.651863412957E+03 -0.29300E+03 -0.28277E+03 1206 0.316E+01 0.906E+01
DAV: 72 0.934724012325E+03 0.28286E+03 -0.73166E+02 1017 0.239E+01 0.603E+01
DAV: 73 0.931391599210E+03 -0.33324E+01 -0.32352E+01 1008 0.456E+00 0.626E+01
DAV: 74 0.932809378693E+03 0.14178E+01 -0.16827E+00 1152 0.151E+00 0.650E+01
DAV: 75 0.933003824046E+03 0.19445E+00 -0.26238E-01 1125 0.524E-01 0.658E+01
DAV: 76 -0.134450757794E+05 -0.14378E+05 -0.12913E+05 1719 0.278E+02 0.166E+02
DAV: 77 0.947560675245E+03 0.14393E+05 -0.96923E+03 945 0.122E+02 0.648E+01
DAV: 78 -0.471419314561E+04 -0.56618E+04 -0.50600E+04 1530 0.929E+01 0.132E+02
DAV: 79 0.947056153449E+03 0.56612E+04 -0.81086E+03 1035 0.100E+02 0.781E+01
DAV: 80 0.928953496920E+03 -0.18103E+02 -0.20691E+02 1233 0.207E+01 0.651E+01
DAV: 81 0.920344325240E+03 -0.86092E+01 -0.47664E+01 1143 0.108E+01 0.713E+01
DAV: 82 0.918353354048E+03 -0.19910E+01 -0.40172E+00 1197 0.315E+00 0.751E+01
DAV: 83 0.920986810577E+03 0.26335E+01 -0.99791E-01 1170 0.111E+00 0.728E+01
DAV: 84 0.925032647666E+03 0.40458E+01 -0.20876E+00 1152 0.156E+00 0.690E+01
DAV: 85 0.923503380737E+03 -0.15293E+01 -0.59535E-01 972 0.105E+00 0.707E+01
DAV: 86 0.929291691801E+03 0.57883E+01 -0.51137E+00 1089 0.393E+00 0.663E+01
DAV: 87 0.929194614803E+03 -0.97077E-01 -0.33737E-01 1035 0.121E+00 0.672E+01
DAV: 88 0.929257646564E+03 0.63032E-01 -0.66185E-02 1242 0.619E-01 0.681E+01
DAV: 89 0.931012087965E+03 0.17544E+01 -0.32723E+00 1134 0.462E+00 0.686E+01
DAV: 90 0.941447684368E+03 0.10436E+02 -0.12215E+01 1044 0.784E+00 0.745E+01
DAV: 91 0.941710371495E+03 0.26269E+00 -0.69317E+00 1116 0.559E+00 0.818E+01
DAV: 92 0.943906551690E+03 0.21962E+01 -0.14322E+00 1053 0.281E+00 0.738E+01
DAV: 93 0.944176528845E+03 0.26998E+00 -0.27257E-01 1098 0.116E+00 0.704E+01
DAV: 94 0.946804724385E+03 0.26282E+01 -0.47315E+00 1107 0.391E+00 0.606E+01
DAV: 95 0.947679125413E+03 0.87440E+00 -0.65488E+00 990 0.451E+00 0.814E+01
DAV: 96 0.954696097853E+03 0.70170E+01 -0.42122E+01 882 0.741E+00 0.764E+01
DAV: 97 0.950560387639E+03 -0.41357E+01 -0.25434E+01 981 0.611E+00 0.655E+01
DAV: 98 0.950266485144E+03 -0.29390E+00 -0.20454E+00 1053 0.203E+00 0.700E+01
DAV: 99 0.950304726031E+03 0.38241E-01 -0.93289E-02 1143 0.572E-01 0.690E+01
DAV: 100 0.953488258639E+03 0.31835E+01 -0.20987E+00 1062 0.225E+00 0.705E+01
DAV: 101 0.955200716869E+03 0.17125E+01 -0.23153E+00 990 0.351E+00 0.906E+01
DAV: 102 -0.252319347499E+06 -0.25327E+06 -0.24312E+06 1566 0.720E+03 0.783E+03
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 11 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task156842"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************