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 3 (rank 3, local rank 3, local size 6) : Tesla K80
Using device 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, 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!
-----------------------------------------------------------------------------
| |
| 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 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 0.247856554171E+04 0.24786E+04 -0.71036E+04 1194 0.187E+03
DAV: 2 0.525823282730E+03 -0.19527E+04 -0.18794E+04 1152 0.598E+02
DAV: 3 0.990834636540E+02 -0.42674E+03 -0.40742E+03 1182 0.244E+02
DAV: 4 0.614848923143E+02 -0.37599E+02 -0.36345E+02 1164 0.814E+01
DAV: 5 0.596663378304E+02 -0.18186E+01 -0.18058E+01 1344 0.165E+01 0.461E+02
DAV: 6 0.776268192246E+02 0.17960E+02 -0.16220E+02 1518 0.745E+01 0.234E+02
DAV: 7 -0.166397719689E+03 -0.24402E+03 -0.11158E+03 1776 0.129E+02 0.108E+02
DAV: 8 -0.413983487372E+02 0.12500E+03 -0.93376E+02 1716 0.962E+01 0.158E+02
DAV: 9 0.523579058111E+02 0.93756E+02 -0.28010E+02 1572 0.715E+01 0.536E+01
DAV: 10 0.717709754710E+02 0.19413E+02 -0.11662E+02 1296 0.299E+01 0.330E+01
DAV: 11 0.873743954777E+02 0.15603E+02 -0.33454E+01 1572 0.232E+01 0.296E+01
DAV: 12 0.962693236776E+02 0.88949E+01 -0.10063E+01 1416 0.124E+01 0.227E+01
DAV: 13 0.979013739023E+02 0.16321E+01 -0.11598E+01 1368 0.881E+00 0.307E+01
DAV: 14 0.100072585003E+03 0.21712E+01 -0.19131E+00 1296 0.474E+00 0.153E+01
DAV: 15 0.993652568547E+02 -0.70733E+00 -0.69334E+00 1488 0.649E+00 0.318E+01
DAV: 16 0.100335622191E+03 0.97037E+00 -0.41164E-01 1164 0.240E+00 0.286E+01
DAV: 17 0.101358785023E+03 0.10232E+01 -0.37780E+00 1536 0.716E+00 0.146E+01
DAV: 18 0.101999092033E+03 0.64031E+00 -0.26223E+00 1302 0.289E+00 0.552E+00
DAV: 19 0.102036876031E+03 0.37784E-01 -0.26905E-01 1464 0.196E+00 0.467E+00
DAV: 20 0.102041172593E+03 0.42966E-02 -0.31857E-01 1512 0.192E+00 0.438E+00
DAV: 21 0.102059495444E+03 0.18323E-01 -0.29657E-01 1584 0.162E+00 0.424E+00
DAV: 22 0.102098893791E+03 0.39398E-01 -0.26407E-01 1356 0.964E-01 0.205E+00
DAV: 23 0.102095718021E+03 -0.31758E-02 -0.21655E-02 1284 0.561E-01 0.722E-01
DAV: 24 0.102092443325E+03 -0.32747E-02 -0.17756E-02 1548 0.572E-01 0.112E+00
DAV: 25 0.102095263684E+03 0.28204E-02 -0.84010E-03 1452 0.369E-01 0.105E+00
CUDA Error in cuda_main.cu, line 236: uncorrectable ECC error encountered
Failed to synchronize the device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43635"
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 00007FEA84E97C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F02ADC 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 00007FEA753BD725 __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 00007F3BF56C3C70 Unknown Unknown Unknown
libmpi.so.12 00007F3BE64C90C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3BE6668745 Unknown Unknown Unknown
libmpi.so.12 00007F3BE66642F2 Unknown Unknown Unknown
libmpi.so.12 00007F3BE647B033 Unknown Unknown Unknown
libmpi.so.12 00007F3BE647D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F3BE70F942E 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 00007F3BE5BE9725 __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 00007FBCC1237C70 Unknown Unknown Unknown
libc-2.22.so 00007FBCB1812BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FBCB203D2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FBCB21DC745 Unknown Unknown Unknown
libmpi.so.12 00007FBCB21D82F2 Unknown Unknown Unknown
libmpi.so.12 00007FBCB1FEF033 Unknown Unknown Unknown
libmpi.so.12 00007FBCB1FF10BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FBCB2C6D42E 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 00007FBCB175D725 __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 00007F8E94649C70 Unknown Unknown Unknown
libmpi.so.12 00007F8E8544F002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8E855EE745 Unknown Unknown Unknown
libmpi.so.12 00007F8E855EA2F2 Unknown Unknown Unknown
libmpi.so.12 00007F8E85401033 Unknown Unknown Unknown
libmpi.so.12 00007F8E854030BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8E8607F42E 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 00007F8E84B6F725 __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 00007F42A7C25C70 Unknown Unknown Unknown
libmpi.so.12 00007F4298A2ACF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4298BCA745 Unknown Unknown Unknown
libmpi.so.12 00007F4298BC62F2 Unknown Unknown Unknown
libmpi.so.12 00007F42989DD033 Unknown Unknown Unknown
libmpi.so.12 00007F42989DF0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F429965B42E 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 00007F429814B725 __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 00007F45FBF8CC70 Unknown Unknown Unknown
libc-2.22.so 00007F45EC567BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F45ECD922CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F45ECF31745 Unknown Unknown Unknown
libmpi.so.12 00007F45ECF2D2F2 Unknown Unknown Unknown
libmpi.so.12 00007F45ECD44033 Unknown Unknown Unknown
libmpi.so.12 00007F45ECD460BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F45ED9C242E 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 00007F45EC4B2725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************