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 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, 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 0.244133605839E+04 0.24413E+04 -0.69972E+04 1188 0.187E+03
DAV: 2 0.484903493367E+03 -0.19564E+04 -0.18776E+04 1128 0.612E+02
DAV: 3 0.351827067564E+02 -0.44972E+03 -0.42974E+03 1212 0.249E+02
DAV: 4 -0.591573271223E+01 -0.41098E+02 -0.39760E+02 1224 0.848E+01
DAV: 5 -0.786906390507E+01 -0.19533E+01 -0.19338E+01 1356 0.173E+01 0.175E+02
DAV: 6 -0.149098069828E+02 -0.70407E+01 -0.17833E+02 1542 0.736E+01 0.960E+01
DAV: 7 -0.226319380556E+03 -0.21141E+03 -0.15822E+03 1464 0.107E+02 0.937E+01
DAV: 8 -0.733880451897E+02 0.15293E+03 -0.13032E+03 1656 0.959E+01 0.766E+01
DAV: 9 -0.390711095273E+01 0.69481E+02 -0.35773E+02 1476 0.692E+01 0.341E+01
DAV: 10 0.381260182708E+01 0.77197E+01 -0.11976E+02 1368 0.307E+01 0.324E+01
DAV: 11 0.118352479959E+02 0.80226E+01 -0.14632E+01 1452 0.112E+01 0.255E+01
DAV: 12 0.175754979789E+02 0.57402E+01 -0.45084E+00 1416 0.808E+00 0.220E+01
DAV: 13 0.224128540412E+02 0.48374E+01 -0.22383E+00 1320 0.643E+00 0.173E+01
DAV: 14 0.281361226968E+02 0.57233E+01 -0.37343E+00 1320 0.752E+00 0.988E+00
DAV: 15 0.288297080439E+02 0.69359E+00 -0.10904E+00 1320 0.407E+00 0.885E+00
DAV: 16 0.286386848369E+02 -0.19102E+00 -0.38690E+00 1428 0.448E+00 0.143E+01
DAV: 17 0.279737981699E+02 -0.66489E+00 -0.81708E+00 1272 0.290E+00 0.125E+01
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RACC0MU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43420"
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 00007FE44E1F5C70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006DF442 Unknown Unknown Unknown
vasp_gpu 0000000000727A17 Unknown Unknown Unknown
vasp_gpu 0000000000EFF36D 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 00007FE43E71B725 __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 00007F649260CC70 Unknown Unknown Unknown
libmpi.so.12 00007F6483412002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F64835B1745 Unknown Unknown Unknown
libmpi.so.12 00007F64835AD2F2 Unknown Unknown Unknown
libmpi.so.12 00007F64833C4033 Unknown Unknown Unknown
libmpi.so.12 00007F64833C60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F648404242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F6482B32725 __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 00007F7B005B9C70 Unknown Unknown Unknown
libmpi.so.12 00007F7AF13BF002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7AF155E745 Unknown Unknown Unknown
libmpi.so.12 00007F7AF155A2F2 Unknown Unknown Unknown
libmpi.so.12 00007F7AF1371033 Unknown Unknown Unknown
libmpi.so.12 00007F7AF13730BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F7AF1FEF42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F7AF0ADF725 __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 00007F7A6BF99C70 Unknown Unknown Unknown
libmpi.so.12 00007F7A5CD9ECF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7A5CF3E745 Unknown Unknown Unknown
libmpi.so.12 00007F7A5CF3A2F2 Unknown Unknown Unknown
libmpi.so.12 00007F7A5CD51033 Unknown Unknown Unknown
libmpi.so.12 00007F7A5CD530BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F7A5D9CF42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F7A5C4BF725 __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 00007F65DCD3CC70 Unknown Unknown Unknown
libmpi.so.12 00007F65CDB42363 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F65CDCE1745 Unknown Unknown Unknown
libmpi.so.12 00007F65CDCDD2F2 Unknown Unknown Unknown
libmpi.so.12 00007F65CDAF4033 Unknown Unknown Unknown
libmpi.so.12 00007F65CDAF60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F65CE77242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F65CD262725 __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 00007F085AB1DC70 Unknown Unknown Unknown
libc-2.22.so 00007F084B0F8BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F084B9232CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F084BAC2745 Unknown Unknown Unknown
libmpi.so.12 00007F084BABE2F2 Unknown Unknown Unknown
libmpi.so.12 00007F084B8D5033 Unknown Unknown Unknown
libmpi.so.12 00007F084B8D70BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F084C55342E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F084B043725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************