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 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, 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
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 0.277013571941E+04 0.27701E+04 -0.71342E+04 1194 0.190E+03
DAV: 2 0.699862734137E+03 -0.20703E+04 -0.19889E+04 1188 0.624E+02
DAV: 3 0.242400393825E+03 -0.45746E+03 -0.43922E+03 1212 0.253E+02
DAV: 4 0.204992111543E+03 -0.37408E+02 -0.36603E+02 1212 0.824E+01
DAV: 5 0.203535696946E+03 -0.14564E+01 -0.14470E+01 1356 0.157E+01 0.788E+02
DAV: 6 0.133339130189E+03 -0.70197E+02 -0.60392E+02 1764 0.123E+02 0.459E+02
DAV: 7 -0.166361690913E+04 -0.17970E+04 -0.20842E+04 1920 0.409E+02 0.181E+02
DAV: 8 0.211392495275E+03 0.18750E+04 -0.11949E+04 1896 0.377E+02 0.139E+02
DAV: 9 0.170664278027E+03 -0.40728E+02 -0.26033E+03 1338 0.206E+02 0.630E+01
DAV: 10 0.193470826876E+03 0.22807E+02 -0.33211E+02 1344 0.838E+01 0.419E+01
DAV: 11 0.224250979017E+03 0.30780E+02 -0.49696E+01 1512 0.376E+01 0.342E+01
DAV: 12 0.230638247486E+03 0.63873E+01 -0.11201E+01 1308 0.120E+01 0.307E+01
DAV: 13 0.238852571272E+03 0.82143E+01 -0.77913E+00 1692 0.893E+00 0.312E+01
DAV: 14 0.248424150010E+03 0.95716E+01 -0.16843E+00 1512 0.955E+00 0.280E+01
DAV: 15 0.250672392919E+03 0.22482E+01 -0.11561E+01 1632 0.249E+01 0.321E+01
DAV: 16 0.254372060424E+03 0.36997E+01 -0.78260E+00 1206 0.603E+00 0.302E+01
DAV: 17 0.257027469439E+03 0.26554E+01 -0.12480E+01 1452 0.310E+00 0.245E+01
DAV: 18 0.259020071589E+03 0.19926E+01 -0.17053E+00 1572 0.486E+00 0.166E+01
DAV: 19 0.259020103216E+03 0.31627E-04 -0.27097E+00 1476 0.344E+00 0.181E+01
DAV: 20 0.258389185388E+03 -0.63092E+00 -0.30660E+00 1458 0.464E+00 0.220E+01
DAV: 21 0.259960990358E+03 0.15718E+01 -0.26227E+00 1428 0.472E+00 0.106E+01
DAV: 22 0.260541079114E+03 0.58009E+00 -0.84320E-01 1416 0.289E+00 0.781E+00
DAV: 23 0.260672993274E+03 0.13191E+00 -0.18344E+00 1644 0.293E+00 0.902E+00
DAV: 24 0.260883994190E+03 0.21100E+00 -0.39148E-01 1236 0.118E+00 0.627E+00
DAV: 25 0.260948208307E+03 0.64214E-01 -0.33822E-01 1260 0.202E+00 0.535E+00
DAV: 26 0.260890160084E+03 -0.58048E-01 -0.28601E-01 1476 0.160E+00 0.641E+00
DAV: 27 0.260922803026E+03 0.32643E-01 -0.60211E-02 1368 0.142E+00 0.590E+00
DAV: 28 0.261060179893E+03 0.13738E+00 -0.39152E-01 1356 0.120E+00 0.326E+00
DAV: 29 0.261020573844E+03 -0.39606E-01 -0.60553E-02 1284 0.903E-01 0.382E+00
DAV: 30 0.261042894950E+03 0.22321E-01 -0.15627E-01 1416 0.714E-01 0.259E+00
DAV: 31 0.261050415579E+03 0.75206E-02 -0.61911E-02 1404 0.514E-01 0.138E+00
DAV: 32 0.261051349248E+03 0.93367E-03 -0.14588E-02 1404 0.341E-01 0.650E-01
DAV: 33 0.261050437071E+03 -0.91218E-03 -0.39705E-03 1212 0.200E-01 0.625E-01
DAV: 34 0.261052451523E+03 0.20145E-02 -0.27707E-03 1512 0.221E-01 0.487E-01
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-task43548"
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 00007F64F76ADC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F02646 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 00007F64E7BD3725 __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 00007F6496D27C70 Unknown Unknown Unknown
libmpi.so.12 00007F6487B2CCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6487CCC745 Unknown Unknown Unknown
libmpi.so.12 00007F6487CC82F2 Unknown Unknown Unknown
libmpi.so.12 00007F6487ADF033 Unknown Unknown Unknown
libmpi.so.12 00007F6487AE10BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F648875D42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F648724D725 __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 00007F087621CC70 Unknown Unknown Unknown
libmpi.so.12 00007F0867021CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F08671C1745 Unknown Unknown Unknown
libmpi.so.12 00007F08671BD2F2 Unknown Unknown Unknown
libmpi.so.12 00007F0866FD4033 Unknown Unknown Unknown
libmpi.so.12 00007F0866FD60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0867C5242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F0866742725 __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 00007F8971576C70 Unknown Unknown Unknown
libmpi.so.12 00007F896237C00B PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F896251B745 Unknown Unknown Unknown
libmpi.so.12 00007F89625172F2 Unknown Unknown Unknown
libmpi.so.12 00007F896232E033 Unknown Unknown Unknown
libmpi.so.12 00007F89623300BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8962FAC42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F8961A9C725 __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 00007F29C57F9C70 Unknown Unknown Unknown
libmpi.so.12 00007F29B65FFE7E PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F29B679E745 Unknown Unknown Unknown
libmpi.so.12 00007F29B679A2F2 Unknown Unknown Unknown
libmpi.so.12 00007F29B65B1033 Unknown Unknown Unknown
libmpi.so.12 00007F29B65B30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F29B722F42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F29B5D1F725 __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 00007F663F450C70 Unknown Unknown Unknown
libmpi.so.12 00007F6630255CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F66303F5745 Unknown Unknown Unknown
libmpi.so.12 00007F66303F12F2 Unknown Unknown Unknown
libmpi.so.12 00007F6630208033 Unknown Unknown Unknown
libmpi.so.12 00007F663020A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F6630E8642E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F662F976725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************