Using device 3 (rank 3, local rank 3, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on 1 cores, 6 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 SnO H
POSCAR found : 3 types and 22 ions
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...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.225109457407E+04 0.22511E+04 -0.69681E+04 1194 0.183E+03
DAV: 2 0.293684478967E+03 -0.19574E+04 -0.18743E+04 1188 0.580E+02
DAV: 3 -0.109551522673E+03 -0.40324E+03 -0.39379E+03 1158 0.238E+02
DAV: 4 -0.139953564594E+03 -0.30402E+02 -0.29886E+02 1200 0.738E+01
DAV: 5 -0.141105788075E+03 -0.11522E+01 -0.11486E+01 1224 0.140E+01 0.290E+01
DAV: 6 -0.118313077516E+03 0.22793E+02 -0.92133E+01 1608 0.769E+01 0.112E+01
DAV: 7 -0.118687884171E+03 -0.37481E+00 -0.16571E+01 1428 0.189E+01 0.893E+00
DAV: 8 -0.118072381128E+03 0.61550E+00 -0.33277E+00 1566 0.106E+01 0.486E+00
DAV: 9 -0.117925668161E+03 0.14671E+00 -0.98114E-01 1260 0.502E+00 0.162E+00
DAV: 10 -0.117873587560E+03 0.52081E-01 -0.15314E-01 1464 0.318E+00 0.827E-01
DAV: 11 -0.117859960235E+03 0.13627E-01 -0.87642E-02 1596 0.203E+00 0.383E-01
DAV: 12 -0.117861682688E+03 -0.17225E-02 -0.25143E-02 1428 0.882E-01 0.224E-01
DAV: 13 -0.117862364833E+03 -0.68215E-03 -0.63701E-03 1308 0.507E-01 0.851E-02
DAV: 14 -0.117863398579E+03 -0.10337E-02 -0.14629E-03 1296 0.242E-01 0.830E-02
DAV: 15 -0.117864143518E+03 -0.74494E-03 -0.10551E-03 1410 0.202E-01 0.516E-02
DAV: 16 -0.117864798571E+03 -0.65505E-03 -0.44400E-04 1338 0.111E-01 0.458E-02
CUDA Error in cuda_blas.cu, line 322: uncorrectable ECC error encountered
Failed to copy from host to device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43111"
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 6 "/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-2.22.s 00007FA858BFBC70 Unknown Unknown Unknown
vasp_gpu 000000000540F07E Unknown Unknown Unknown
vasp_gpu 0000000000F02EF9 Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FA849121725 __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-2.22.s 00007F4F5F7B1C70 Unknown Unknown Unknown
libmpi.so.12 00007F4F505B7002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4F50756745 Unknown Unknown Unknown
libmpi.so.12 00007F4F507522F2 Unknown Unknown Unknown
libmpi.so.12 00007F4F50569033 Unknown Unknown Unknown
libmpi.so.12 00007F4F5056B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4F511E742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F4F4FCD7725 __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-2.22.s 00007FEF8B38CC70 Unknown Unknown Unknown
libmpi.so.12 00007FEF7C191CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEF7C331745 Unknown Unknown Unknown
libmpi.so.12 00007FEF7C32D2F2 Unknown Unknown Unknown
libmpi.so.12 00007FEF7C144033 Unknown Unknown Unknown
libmpi.so.12 00007FEF7C1460BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FEF7CDC242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FEF7B8B2725 __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-2.22.s 00007F773CD26C70 Unknown Unknown Unknown
libmpi.so.12 00007F772DB2BCF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F772DCCB745 Unknown Unknown Unknown
libmpi.so.12 00007F772DCC72F2 Unknown Unknown Unknown
libmpi.so.12 00007F772DADE033 Unknown Unknown Unknown
libmpi.so.12 00007F772DAE00BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F772E75C42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F772D24C725 __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-2.22.s 00007F56FAA31C70 Unknown Unknown Unknown
libmpi.so.12 00007F56EB8370C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F56EB9D6745 Unknown Unknown Unknown
libmpi.so.12 00007F56EB9D22F2 Unknown Unknown Unknown
libmpi.so.12 00007F56EB7E9033 Unknown Unknown Unknown
libmpi.so.12 00007F56EB7EB0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F56EC46742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F56EAF57725 __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-2.22.s 00007FC93B018C70 Unknown Unknown Unknown
libmpi.so.12 00007FC92BE1DCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC92BFBD745 Unknown Unknown Unknown
libmpi.so.12 00007FC92BFB92F2 Unknown Unknown Unknown
libmpi.so.12 00007FC92BDD0033 Unknown Unknown Unknown
libmpi.so.12 00007FC92BDD20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC92CA4E42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FC92B53E725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************