Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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 ClH N
POSCAR found : 5 types and 75 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 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.365712730171E+04 0.36571E+04 -0.10295E+05 3168 0.103E+03
DAV: 2 0.169458067536E+04 -0.19625E+04 -0.18866E+04 4122 0.248E+02
DAV: 3 0.131506098454E+04 -0.37952E+03 -0.35929E+03 4626 0.105E+02
DAV: 4 0.128575684723E+04 -0.29304E+02 -0.28602E+02 4212 0.283E+01
DAV: 5 0.128465523506E+04 -0.11016E+01 -0.10913E+01 4401 0.551E+00 0.171E+03
DAV: 6 0.131527852008E+04 0.30623E+02 -0.93951E+02 4716 0.706E+01 0.355E+02
DAV: 7 0.107467499726E+04 -0.24060E+03 -0.14427E+03 4824 0.802E+01 0.880E+02
DAV: 8 0.946739094087E+03 -0.12794E+03 -0.67527E+03 5238 0.112E+02 0.266E+02
DAV: 9 0.140320114330E+04 0.45646E+03 -0.36599E+03 4752 0.908E+01 0.139E+02
DAV: 10 0.134998913296E+04 -0.53212E+02 -0.82740E+02 4347 0.626E+01 0.162E+02
DAV: 11 0.134451482044E+04 -0.54743E+01 -0.25891E+02 4248 0.243E+01 0.228E+02
DAV: 12 0.133359023243E+04 -0.10925E+02 -0.17482E+02 4536 0.259E+01 0.119E+02
DAV: 13 0.138115342564E+04 0.47563E+02 -0.69854E+01 4230 0.160E+01 0.112E+02
DAV: 14 0.138084760484E+04 -0.30582E+00 -0.19299E+01 3906 0.709E+00 0.135E+02
DAV: 15 0.137803497985E+04 -0.28126E+01 -0.11348E+01 4446 0.739E+00 0.998E+01
DAV: 16 0.136547754246E+04 -0.12557E+02 -0.20382E+02 4392 0.237E+01 0.166E+02
DAV: 17 0.134846775495E+04 -0.17010E+02 -0.14411E+02 4104 0.169E+01 0.197E+02
DAV: 18 0.135226729823E+04 0.37995E+01 -0.28750E+01 4455 0.114E+01 0.203E+02
DAV: 19 0.136623601036E+04 0.13969E+02 -0.45037E+01 4284 0.149E+01 0.201E+02
DAV: 20 0.137553917357E+04 0.93032E+01 -0.22778E+01 3807 0.714E+00 0.194E+02
DAV: 21 0.138500027293E+04 0.94611E+01 -0.51552E+00 3861 0.476E+00 0.187E+02
DAV: 22 0.139578589821E+04 0.10786E+02 -0.28775E+01 3987 0.819E+00 0.169E+02
-----------------------------------------------------------------------------
| |
| 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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task48261"
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
*****************************