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 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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!
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 0.224316831245E+04 0.22432E+04 -0.70006E+04 1176 0.183E+03
DAV: 2 0.289377472824E+03 -0.19538E+04 -0.18749E+04 1188 0.578E+02
DAV: 3 -0.113337796844E+03 -0.40272E+03 -0.39176E+03 1146 0.236E+02
DAV: 4 -0.143588464642E+03 -0.30251E+02 -0.29770E+02 1200 0.731E+01
DAV: 5 -0.144803416827E+03 -0.12150E+01 -0.12110E+01 1224 0.144E+01 0.289E+01
DAV: 6 -0.121994411149E+03 0.22809E+02 -0.87909E+01 1620 0.765E+01 0.109E+01
DAV: 7 -0.121973465970E+03 0.20945E-01 -0.10452E+01 1308 0.134E+01 0.705E+00
DAV: 8 -0.121969497658E+03 0.39683E-02 -0.31108E+00 1584 0.862E+00 0.388E+00
DAV: 9 -0.121653150178E+03 0.31635E+00 -0.75874E-01 1608 0.690E+00 0.104E+00
DAV: 10 -0.121655409331E+03 -0.22592E-02 -0.19452E-01 1344 0.215E+00 0.474E-01
DAV: 11 -0.121656126428E+03 -0.71710E-03 -0.30007E-02 1332 0.967E-01 0.428E-01
DAV: 12 -0.121657986476E+03 -0.18600E-02 -0.15554E-02 1440 0.861E-01 0.416E-01
DAV: 13 -0.121658945171E+03 -0.95870E-03 -0.10032E-02 1500 0.802E-01 0.403E-01
DAV: 14 -0.121657429077E+03 0.15161E-02 -0.20483E-03 1464 0.378E-01 0.808E-02
DAV: 15 -0.121658512127E+03 -0.10830E-02 -0.96972E-04 1152 0.143E-01 0.395E-02
DAV: 16 -0.121659001222E+03 -0.48909E-03 -0.28444E-04 1176 0.938E-02 0.509E-02
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-task43110"
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 00007F31AFECAC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F039DC 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 00007F31A03F0725 __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 00007F637ED57C70 Unknown Unknown Unknown
libmpi.so.12 00007F636FB5CCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F636FD003D0 Unknown Unknown Unknown
libmpi.so.12 00007F636FB08AA0 Unknown Unknown Unknown
libmpi.so.12 00007F636FB0C6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F637078CFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F636F27D725 __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 00007EFD2AA74C70 Unknown Unknown Unknown
libmpi.so.12 00007EFD1B879FF4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007EFD1BA1C243 Unknown Unknown Unknown
libmpi.so.12 00007EFD1B8254B8 Unknown Unknown Unknown
libmpi.so.12 00007EFD1B8296E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007EFD1C4A9FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007EFD1AF9A725 __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 00007FDC2DDD9C70 Unknown Unknown Unknown
libmpi.so.12 00007FDC1EBDECF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDC1ED823D0 Unknown Unknown Unknown
libmpi.so.12 00007FDC1EB8AAA0 Unknown Unknown Unknown
libmpi.so.12 00007FDC1EB8E6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FDC1F80EFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007FDC1E2FF725 __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 00007FAE04515C70 Unknown Unknown Unknown
libmpi.so.12 00007FADF531ACF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FADF54BD243 Unknown Unknown Unknown
libmpi.so.12 00007FADF52C64B8 Unknown Unknown Unknown
libmpi.so.12 00007FADF52CA6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FADF5F4AFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007FADF4A3B725 __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 00007FA3476F0C70 Unknown Unknown Unknown
libmpi.so.12 00007FA3384F5CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA338698243 Unknown Unknown Unknown
libmpi.so.12 00007FA3384A14B8 Unknown Unknown Unknown
libmpi.so.12 00007FA3384A56E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FA339125FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007FA337C16725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************