Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 H
POSCAR found : 3 types and 35 ions
NWRITE = 1
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 CUDA streams...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.145543155762E+04 0.14554E+04 -0.38468E+04 1408 0.923E+02
DAV: 2 0.734298554347E+03 -0.72113E+03 -0.69206E+03 2136 0.189E+02
DAV: 3 0.519422835494E+03 -0.21488E+03 -0.20869E+03 2496 0.845E+01
DAV: 4 0.497024758470E+03 -0.22398E+02 -0.22201E+02 1968 0.318E+01
DAV: 5 0.496147541240E+03 -0.87722E+00 -0.87231E+00 2208 0.743E+00 0.244E+03
DAV: 6 0.598749971431E+03 0.10260E+03 -0.78361E+02 2224 0.674E+01 0.504E+02
DAV: 7 0.584139208039E+03 -0.14611E+02 -0.62121E+02 2216 0.554E+01 0.448E+02
DAV: 8 0.635373110361E+03 0.51234E+02 -0.31550E+02 2112 0.440E+01 0.257E+02
DAV: 9 0.613329389428E+03 -0.22044E+02 -0.82310E+01 1984 0.185E+01 0.273E+02
DAV: 10 0.613104876646E+03 -0.22451E+00 -0.56396E+00 1968 0.556E+00 0.300E+02
DAV: 11 0.627439108223E+03 0.14334E+02 -0.14222E+01 2072 0.846E+00 0.430E+02
DAV: 12 0.623951926497E+03 -0.34872E+01 -0.42574E+01 1952 0.152E+01 0.285E+02
DAV: 13 0.622487227638E+03 -0.14647E+01 -0.13341E+02 2344 0.277E+01 0.737E+02
DAV: 14 0.627467147988E+03 0.49799E+01 -0.89372E+01 2104 0.175E+01 0.723E+02
DAV: 15 0.639405758894E+03 0.11939E+02 -0.11866E+01 1936 0.661E+00 0.685E+02
DAV: 16 0.639140769399E+03 -0.26499E+00 -0.23750E+00 2224 0.245E+00 0.702E+02
DAV: 17 0.628246192821E+03 -0.10895E+02 -0.10012E+02 2056 0.584E+00 0.662E+02
DAV: 18 0.630584189343E+03 0.23380E+01 -0.54957E+00 1960 0.290E+00 0.669E+02
DAV: 19 0.640273155243E+03 0.96890E+01 -0.84635E+00 2232 0.328E+00 0.699E+02
DAV: 20 0.689588109516E+03 0.49315E+02 -0.28240E+02 1528 0.315E+01 0.635E+02
DAV: 21 -0.839182393290E+04 -0.90814E+04 -0.10955E+05 1952 0.111E+03 0.524E+02
DAV: 22 -0.234777550888E+04 0.60440E+04 -0.35680E+03 1976 0.152E+02 0.550E+02
DAV: 23 -0.587751418492E+05 -0.56427E+05 -0.51072E+05 2144 0.333E+03 0.427E+02
DAV: 24 -0.629255915073E+05 -0.41504E+04 -0.29201E+02 1824 0.128E+02 0.418E+02
DAV: 25 -0.901403321528E+06 -0.83848E+06 -0.47273E+06 2448 0.725E+01 0.533E+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 = 10 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.59-32000-task14187"
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 4 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
1
*****************************