Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu
Using device 1 (rank 22, local rank 22, local size 64) : NVIDIA A30
Using device 2 (rank 43, local rank 43, local size 64) : NVIDIA A30
Using device 2 (rank 42, local rank 42, local size 64) : NVIDIA A30
Using device 1 (rank 25, local rank 25, local size 64) : NVIDIA A30
Using device 0 (rank 10, local rank 10, local size 64) : NVIDIA A30
Using device 3 (rank 55, local rank 55, local size 64) : NVIDIA A30
Using device 0 (rank 7, local rank 7, local size 64) : NVIDIA A30
Using device 3 (rank 54, local rank 54, local size 64) : NVIDIA A30
Using device 1 (rank 26, local rank 26, local size 64) : NVIDIA A30
Using device 3 (rank 57, local rank 57, local size 64) : NVIDIA A30
Using device 0 (rank 11, local rank 11, local size 64) : NVIDIA A30
Using device 1 (rank 27, local rank 27, local size 64) : NVIDIA A30
Using device 0 (rank 2, local rank 2, local size 64) : NVIDIA A30
Using device 3 (rank 50, local rank 50, local size 64) : NVIDIA A30
Using device 2 (rank 36, local rank 36, local size 64) : NVIDIA A30
Using device 2 (rank 39, local rank 39, local size 64) : NVIDIA A30
Using device 3 (rank 51, local rank 51, local size 64) : NVIDIA A30
Using device 1 (rank 19, local rank 19, local size 64) : NVIDIA A30
Using device 0 (rank 3, local rank 3, local size 64) : NVIDIA A30
Using device 2 (rank 46, local rank 46, local size 64) : NVIDIA A30
Using device 1 (rank 18, local rank 18, local size 64) : NVIDIA A30
Using device 2 (rank 32, local rank 32, local size 64) : NVIDIA A30
Using device 1 (rank 23, local rank 23, local size 64) : NVIDIA A30
Using device 1 (rank 28, local rank 28, local size 64) : NVIDIA A30
Using device 3 (rank 59, local rank 59, local size 64) : NVIDIA A30
Using device 1 (rank 16, local rank 16, local size 64) : NVIDIA A30
Using device 3 (rank 58, local rank 58, local size 64) : NVIDIA A30
Using device 0 (rank 9, local rank 9, local size 64) : NVIDIA A30
Using device 2 (rank 38, local rank 38, local size 64) : NVIDIA A30
Using device 3 (rank 63, local rank 63, local size 64) : NVIDIA A30
Using device 0 (rank 0, local rank 0, local size 64) : NVIDIA A30
Using device 0 (rank 6, local rank 6, local size 64) : NVIDIA A30
Using device 2 (rank 35, local rank 35, local size 64) : NVIDIA A30
Using device 3 (rank 62, local rank 62, local size 64) : NVIDIA A30
Using device 2 (rank 34, local rank 34, local size 64) : NVIDIA A30
Using device 2 (rank 44, local rank 44, local size 64) : NVIDIA A30
Using device 1 (rank 24, local rank 24, local size 64) : NVIDIA A30
Using device 1 (rank 17, local rank 17, local size 64) : NVIDIA A30
Using device 0 (rank 1, local rank 1, local size 64) : NVIDIA A30
Using device 3 (rank 56, local rank 56, local size 64) : NVIDIA A30
Using device 1 (rank 20, local rank 20, local size 64) : NVIDIA A30
Using device 3 (rank 48, local rank 48, local size 64) : NVIDIA A30
Using device 2 (rank 40, local rank 40, local size 64) : NVIDIA A30
Using device 0 (rank 14, local rank 14, local size 64) : NVIDIA A30
Using device 3 (rank 61, local rank 61, local size 64) : NVIDIA A30
Using device 0 (rank 5, local rank 5, local size 64) : NVIDIA A30
Using device 2 (rank 33, local rank 33, local size 64) : NVIDIA A30
Using device 3 (rank 49, local rank 49, local size 64) : NVIDIA A30
Using device 3 (rank 60, local rank 60, local size 64) : NVIDIA A30
Using device 0 (rank 8, local rank 8, local size 64) : NVIDIA A30
Using device 3 (rank 52, local rank 52, local size 64) : NVIDIA A30
Using device 0 (rank 15, local rank 15, local size 64) : NVIDIA A30
Using device 1 (rank 21, local rank 21, local size 64) : NVIDIA A30
Using device 1 (rank 31, local rank 31, local size 64) : NVIDIA A30
Using device 0 (rank 12, local rank 12, local size 64) : NVIDIA A30
Using device 2 (rank 41, local rank 41, local size 64) : NVIDIA A30
Using device 1 (rank 29, local rank 29, local size 64) : NVIDIA A30
Using device 0 (rank 13, local rank 13, local size 64) : NVIDIA A30
Using device 2 (rank 37, local rank 37, local size 64) : NVIDIA A30
Using device 2 (rank 47, local rank 47, local size 64) : NVIDIA A30
Using device 3 (rank 53, local rank 53, local size 64) : NVIDIA A30
Using device 0 (rank 4, local rank 4, local size 64) : NVIDIA A30
Using device 1 (rank 30, local rank 30, local size 64) : NVIDIA A30
Using device 2 (rank 45, local rank 45, local size 64) : NVIDIA A30
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 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 : 3 types and 20 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
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NWRITE = 1
NWRITE = 1
NWRITE = 1
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NWRITE = 1
NWRITE = 1
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NWRITE = 1
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NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
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FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.606364037138E+03 0.60636E+03 -0.53999E+04 4096 0.665E+02
DAV: 2 -0.987226904272E+02 -0.70509E+03 -0.69416E+03 6016 0.185E+02
DAV: 3 -0.139027071416E+03 -0.40304E+02 -0.40243E+02 8128 0.402E+01
DAV: 4 -0.139381041273E+03 -0.35397E+00 -0.35395E+00 5696 0.348E+00
DAV: 5 -0.139387265084E+03 -0.62238E-02 -0.62237E-02 6976 0.354E-01 0.314E+01
DAV: 6 -0.127481980292E+03 0.11905E+02 -0.32186E+01 4224 0.112E+01 0.161E+01
DAV: 7 -0.127484964912E+03 -0.29846E-02 -0.29349E+00 7168 0.338E+00 0.870E+00
DAV: 8 -0.127562054451E+03 -0.77090E-01 -0.97231E-01 4672 0.209E+00 0.169E+00
DAV: 9 -0.127493231155E+03 0.68823E-01 -0.35329E-01 5440 0.124E+00 0.511E-01
DAV: 10 -0.127493067535E+03 0.16362E-03 -0.17643E-02 5952 0.318E-01 0.218E-01
DAV: 11 -0.127495510975E+03 -0.24434E-02 -0.34600E-03 5824 0.154E-01 0.166E-01
DAV: 12 -0.127495305158E+03 0.20582E-03 -0.67192E-04 5888 0.610E-02 0.760E-02
DAV: 13 -0.127495324814E+03 -0.19656E-04 -0.11509E-04 5824 0.239E-02 0.173E-02
DAV: 14 -0.127495345173E+03 -0.20359E-04 -0.21614E-05 5632 0.105E-02 0.137E-02
DAV: 15 -0.127495345676E+03 -0.50294E-06 -0.10919E-05 4864 0.756E-03
1 F= -.12749535E+03 E0= -.12750618E+03 d E =0.324919E-01 mag= 0.0000