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 0.261703789255E+04 0.26170E+04 -0.72692E+04 1200 0.188E+03
DAV: 2 0.545752384262E+03 -0.20713E+04 -0.19862E+04 1188 0.621E+02
DAV: 3 0.905897821484E+02 -0.45516E+03 -0.43904E+03 1140 0.255E+02
DAV: 4 0.502474466238E+02 -0.40342E+02 -0.39193E+02 1224 0.859E+01
DAV: 5 0.486240310424E+02 -0.16234E+01 -0.16160E+01 1254 0.168E+01 0.306E+02
DAV: 6 0.478461570591E+02 -0.77787E+00 -0.17814E+02 1632 0.110E+02 0.188E+02
DAV: 7 -0.463887631975E+03 -0.51173E+03 -0.42231E+03 1854 0.327E+02 0.103E+02
DAV: 8 0.718264998830E+02 0.53571E+03 -0.38651E+03 1800 0.244E+02 0.198E+02
DAV: 9 0.820114953176E+02 0.10185E+02 -0.82992E+02 1326 0.141E+02 0.339E+01
DAV: 10 0.838440826992E+02 0.18326E+01 -0.14010E+02 1416 0.463E+01 0.570E+01
DAV: 11 0.907471841048E+02 0.69031E+01 -0.12576E+01 1548 0.175E+01 0.351E+01
DAV: 12 0.960302766208E+02 0.52831E+01 -0.56056E+00 1428 0.115E+01 0.196E+01
DAV: 13 0.944965613746E+02 -0.15337E+01 -0.61472E+00 1584 0.117E+01 0.284E+01
DAV: 14 0.986739279077E+02 0.41774E+01 -0.37926E+01 1404 0.686E+00 0.129E+01
CUDA Error in cuda_mem.cu, line 192: uncorrectable ECC error encountered
Failed to free device memory!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43465"
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 00007F5ABAA54C70 Unknown Unknown Unknown
vasp_gpu 0000000005412C05 Unknown Unknown Unknown
vasp_gpu 0000000000F077C5 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 00007F5AAAF7A725 __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 00007F5EC68F4C70 Unknown Unknown Unknown
libmpi.so.12 00007F5EB76F9CEE PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5EB7899745 Unknown Unknown Unknown
libmpi.so.12 00007F5EB78952F2 Unknown Unknown Unknown
libmpi.so.12 00007F5EB76AC033 Unknown Unknown Unknown
libmpi.so.12 00007F5EB76AE0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F5EB832A42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007F5EB6E1A725 __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 00007F44B500CC70 Unknown Unknown Unknown
libmpi.so.12 00007F44A5E11CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F44A5FB1745 Unknown Unknown Unknown
libmpi.so.12 00007F44A5FAD2F2 Unknown Unknown Unknown
libmpi.so.12 00007F44A5DC4033 Unknown Unknown Unknown
libmpi.so.12 00007F44A5DC60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F44A6A4242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007F44A5532725 __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 00007FDEAE41BC70 Unknown Unknown Unknown
libmpi.so.12 00007FDE9F220CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDE9F3C0745 Unknown Unknown Unknown
libmpi.so.12 00007FDE9F3BC2F2 Unknown Unknown Unknown
libmpi.so.12 00007FDE9F1D3033 Unknown Unknown Unknown
libmpi.so.12 00007FDE9F1D50BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDE9FE5142E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007FDE9E941725 __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 00007F80480CBC70 Unknown Unknown Unknown
libmpi.so.12 00007F8038ED0CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8039070745 Unknown Unknown Unknown
libmpi.so.12 00007F803906C2F2 Unknown Unknown Unknown
libmpi.so.12 00007F8038E83033 Unknown Unknown Unknown
libmpi.so.12 00007F8038E850BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8039B0142E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007F80385F1725 __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 00007F020B2CDC70 Unknown Unknown Unknown
libc-2.22.so 00007F01FB8A8BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F01FC0D32CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F01FC272745 Unknown Unknown Unknown
libmpi.so.12 00007F01FC26E2F2 Unknown Unknown Unknown
libmpi.so.12 00007F01FC085033 Unknown Unknown Unknown
libmpi.so.12 00007F01FC0870BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F01FCD0342E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007F01FB7F3725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************