Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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
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
POSCAR found : 4 types and 20 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!
found WAVECAR, reading the header
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 80 x 80 x 98...
creating 32 CUFFT plans with grid size 80 x 80 x 98...
creating 32 CUFFT plans with grid size 80 x 80 x 98...
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.277E+00 0.535E-02-0.211E-50 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.120397855850E+03 -0.12040E+03 -0.11292E+00 33 0.282E+00 0.000E+00
gam= 0.382 g(H,U,f)= 0.926E-01 0.281E-02-0.187E-61 ort(H,U,f) = 0.125E+00 0.360E-02-0.252E-61
DMP: 2 -0.120480020524E+03 -0.82165E-01 -0.57869E-01 33 0.954E-01 0.129E+00
gam= 0.382 g(H,U,f)= 0.254E-01 0.182E-02-0.172E-74 ort(H,U,f) = 0.471E-01 0.319E-02-0.340E-74
DMP: 3 -0.120518969335E+03 -0.38949E-01 -0.18575E-01 33 0.272E-01 0.503E-01
gam= 0.382 g(H,U,f)= 0.777E-02 0.111E-02-0.168E-86 ort(H,U,f) = 0.945E-02 0.228E-02-0.385E-86
DMP: 4 -0.120530588580E+03 -0.11619E-01 -0.53465E-02 33 0.888E-02 0.117E-01
gam= 0.382 g(H,U,f)= 0.305E-02 0.513E-03-0.840E-97 ort(H,U,f) = 0.173E-02 0.131E-02-0.231E-96
DMP: 5 -0.120533869569E+03 -0.32810E-02 -0.18897E-02 33 0.356E-02 0.304E-02
gam= 0.382 g(H,U,f)= 0.156E-02 0.206E-03-0.603-105 ort(H,U,f) = 0.698E-03 0.625E-03-0.195-104
DMP: 6 -0.120535081796E+03 -0.12122E-02 -0.90664E-03 33 0.176E-02 0.132E-02
gam= 0.382 g(H,U,f)= 0.676E-03 0.830E-04-0.641-111 ort(H,U,f) = 0.575E-03 0.277E-03-0.227-110
DMP: 7 -0.120535707006E+03 -0.62521E-03 -0.43380E-03 33 0.759E-03 0.852E-03
gam= 0.382 g(H,U,f)= 0.229E-03 0.339E-04-0.385-115 ort(H,U,f) = 0.288E-03 0.119E-03-0.143-114
DMP: 8 -0.120536006122E+03 -0.29912E-03 -0.16728E-03 33 0.262E-03 0.408E-03
gam= 0.382 g(H,U,f)= 0.811E-04 0.134E-04-0.396-118 ort(H,U,f) = 0.942E-04 0.495E-04-0.158-117
DMP: 9 -0.120536118743E+03 -0.11262E-03 -0.59761E-04 33 0.945E-04 0.144E-03
gam= 0.382 g(H,U,f)= 0.327E-04 0.513E-05-0.292-120 ort(H,U,f) = 0.259E-04 0.198E-04-0.127-119
DMP: 10 -0.120536157745E+03 -0.39002E-04 -0.22122E-04 33 0.378E-04 0.458E-04
gam= 0.382 g(H,U,f)= 0.133E-04 0.190E-05-0.851-122 ort(H,U,f) = 0.892E-05 0.770E-05-0.397-121
DMP: 11 -0.120536171995E+03 -0.14250E-04 -0.86053E-05 33 0.152E-04 0.166E-04
gam= 0.382 g(H,U,f)= 0.488E-05 0.687E-06-0.619-123 ort(H,U,f) = 0.395E-05 0.290E-05-0.309-122
DMP: 12 -0.120536177559E+03 -0.55637E-05 -0.32754E-05 33 0.557E-05 0.685E-05
final diagonalization
1 F= -.12053618E+03 E0= -.12051737E+03 d E =-.564190E-01
writing wavefunctions