Using device 0 (rank 0, local rank 0, local size 2) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 2) : Tesla V100-PCIE-16GB
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 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
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...
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...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.369634112079E+03 0.36963E+03 -0.92478E+03 84 0.580E+02
DAV: 2 0.806782176474E+02 -0.28896E+03 -0.27363E+03 120 0.126E+02
DAV: 3 -0.875784898189E+02 -0.16826E+03 -0.16727E+03 96 0.998E+01
DAV: 4 -0.112324877400E+03 -0.24746E+02 -0.24665E+02 88 0.511E+01
DAV: 5 -0.112949732328E+03 -0.62485E+00 -0.62435E+00 96 0.938E+00 0.194E+01
DAV: 6 -0.101838610283E+03 0.11111E+02 -0.31483E+01 86 0.212E+01 0.974E+00
DAV: 7 -0.100463550850E+03 0.13751E+01 -0.50706E+00 96 0.952E+00 0.499E+00
DAV: 8 -0.100002868145E+03 0.46068E+00 -0.71232E-01 96 0.377E+00 0.205E+00
DAV: 9 -0.998640216254E+02 0.13885E+00 -0.19913E-01 96 0.193E+00 0.544E-01
DAV: 10 -0.998460803023E+02 0.17941E-01 -0.43041E-02 88 0.105E+00 0.314E-01
DAV: 11 -0.998381559889E+02 0.79243E-02 -0.88600E-03 80 0.462E-01 0.206E-01
DAV: 12 -0.998308697510E+02 0.72862E-02 -0.78256E-03 80 0.390E-01 0.102E-01
DAV: 13 -0.998292638567E+02 0.16059E-02 -0.30702E-03 88 0.230E-01 0.782E-02
DAV: 14 -0.998363597117E+02 -0.70959E-02 -0.25629E-03 96 0.201E-01 0.500E-02
DAV: 15 -0.998419922711E+02 -0.56326E-02 -0.64816E-04 96 0.109E-01 0.290E-02
DAV: 16 -0.998464736136E+02 -0.44813E-02 -0.39403E-04 92 0.778E-02 0.204E-02
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.10-32000-task37687"
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 2 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp_gpu 0000000005445AD4 Unknown Unknown Unknown
libpthread-2.31.s 0000149FE58CA8C0 Unknown Unknown Unknown
libcuda.so.460.10 0000149FD1310024 Unknown Unknown Unknown
libcuda.so.460.10 0000149FD131D71D Unknown Unknown Unknown
libcuda.so.460.10 0000149FD138906E Unknown Unknown Unknown
libcuda.so.460.10 0000149FD1389A9E Unknown Unknown Unknown
libcuda.so.460.10 0000149FD1227F8F Unknown Unknown Unknown
libcuda.so.460.10 0000149FD12E078C cuMemFree_v2 Unknown Unknown
libcudart.so.10.2 0000149FE4D63C40 Unknown Unknown Unknown
libcudart.so.10.2 0000149FE4D9C2A1 cudaFree Unknown Unknown
vasp_gpu 0000000005412BC9 Unknown Unknown Unknown
vasp_gpu 00000000006EF917 Unknown Unknown Unknown
vasp_gpu 0000000000F05E4F Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.31.so 0000149FD5D6029D __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
vasp_gpu 0000000005445D70 Unknown Unknown Unknown
libpthread-2.31.s 0000148B53AE18C0 Unknown Unknown Unknown
libmpi.so.12 0000148B44892CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 0000148B44A363D0 Unknown Unknown Unknown
libmpi.so.12 0000148B44C068A8 Unknown Unknown Unknown
libmpi.so.12 0000148B4483EAE6 Unknown Unknown Unknown
libmpi.so.12 0000148B448426E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 0000148B454C2FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F060A8 Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.31.so 0000148B43F7729D __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************