Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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
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 0.234419639227E+04 0.23442E+04 -0.69899E+04 1158 0.185E+03
DAV: 2 0.401043839377E+03 -0.19432E+04 -0.18789E+04 1152 0.587E+02
DAV: 3 -0.460835720412E+01 -0.40565E+03 -0.38634E+03 1146 0.240E+02
DAV: 4 -0.421970569438E+02 -0.37589E+02 -0.35697E+02 1176 0.796E+01
DAV: 5 -0.439562154570E+02 -0.17592E+01 -0.17456E+01 1356 0.161E+01 0.341E+01
DAV: 6 -0.564584179560E+02 -0.12502E+02 -0.17366E+02 1434 0.660E+01 0.467E+01
DAV: 7 -0.322875753773E+02 0.24171E+02 -0.62767E+01 1344 0.260E+01 0.318E+01
DAV: 8 -0.269222886104E+02 0.53653E+01 -0.80442E+01 1392 0.237E+01 0.212E+01
DAV: 9 -0.301672261989E+02 -0.32449E+01 -0.21632E+01 1404 0.195E+01 0.313E+01
DAV: 10 -0.292285059473E+02 0.93872E+00 -0.37363E+01 1380 0.135E+01 0.252E+01
DAV: 11 -0.234075226830E+02 0.58210E+01 -0.76614E+00 1656 0.140E+01 0.179E+01
DAV: 12 -0.212762029786E+02 0.21313E+01 -0.88078E+00 1620 0.903E+00 0.130E+01
DAV: 13 -0.207427800863E+02 0.53342E+00 -0.37793E+00 1536 0.606E+00 0.813E+00
DAV: 14 -0.207064163430E+02 0.36364E-01 -0.19792E+00 1344 0.316E+00 0.116E+01
DAV: 15 -0.205052066483E+02 0.20121E+00 -0.13660E+00 1488 0.260E+00 0.616E+00
DAV: 16 -0.204158331731E+02 0.89373E-01 -0.61215E-01 1632 0.211E+00 0.327E+00
DAV: 17 -0.204008165992E+02 0.15017E-01 -0.25687E-01 1584 0.168E+00 0.244E+00
DAV: 18 -0.203825348276E+02 0.18282E-01 -0.14998E-01 1572 0.136E+00 0.154E+00
DAV: 19 -0.203787059073E+02 0.38289E-02 -0.56216E-02 1314 0.744E-01 0.142E+00
DAV: 20 -0.203788129554E+02 -0.10705E-03 -0.31733E-02 1584 0.587E-01 0.124E+00
DAV: 21 -0.203771279196E+02 0.16850E-02 -0.17998E-02 1404 0.322E-01 0.106E+00
DAV: 22 -0.203804449421E+02 -0.33170E-02 -0.28410E-02 1428 0.187E-01 0.162E+00
DAV: 23 -0.203782490659E+02 0.21959E-02 -0.23183E-02 1284 0.165E-01 0.867E-01
DAV: 24 -0.203782096798E+02 0.39386E-04 -0.38253E-03 1038 0.107E-01 0.159E-01
DAV: 25 -0.203789075291E+02 -0.69785E-03 -0.11293E-03 1002 0.691E-02 0.382E-01
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RPROMU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43632"
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 00007F865DD2EC70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006E4A9A Unknown Unknown Unknown
vasp_gpu 00000000006F762D Unknown Unknown Unknown
vasp_gpu 0000000000F02B8E 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 00007F864E254725 __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 00007FD72C2C9C70 Unknown Unknown Unknown
libmpi.so.12 00007FD71D0CECFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD71D26E745 Unknown Unknown Unknown
libmpi.so.12 00007FD71D26A2F2 Unknown Unknown Unknown
libmpi.so.12 00007FD71D081033 Unknown Unknown Unknown
libmpi.so.12 00007FD71D0830BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD71DCFF42E 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 00007FD71C7EF725 __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 00007FE2FA0D2C70 Unknown Unknown Unknown
libmpi.so.12 00007FE2EAED80A2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE2EB077745 Unknown Unknown Unknown
libmpi.so.12 00007FE2EB0732F2 Unknown Unknown Unknown
libmpi.so.12 00007FE2EAE8A033 Unknown Unknown Unknown
libmpi.so.12 00007FE2EAE8C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE2EBB0842E 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 00007FE2EA5F8725 __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 00007F8006425C70 Unknown Unknown Unknown
libmpi.so.12 00007F7FF722ACFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7FF73CA745 Unknown Unknown Unknown
libmpi.so.12 00007F7FF73C62F2 Unknown Unknown Unknown
libmpi.so.12 00007F7FF71DD033 Unknown Unknown Unknown
libmpi.so.12 00007F7FF71DF0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F7FF7E5B42E 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 00007F7FF694B725 __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 00007FB6868ACC70 Unknown Unknown Unknown
libmpi.so.12 00007FB6776B1CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB677851745 Unknown Unknown Unknown
libmpi.so.12 00007FB67784D2F2 Unknown Unknown Unknown
libmpi.so.12 00007FB677664033 Unknown Unknown Unknown
libmpi.so.12 00007FB6776660BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB6782E242E 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 00007FB676DD2725 __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 00007F4C0AEF9C70 Unknown Unknown Unknown
libmpi.so.12 00007F4BFBCFF346 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4BFBE9E745 Unknown Unknown Unknown
libmpi.so.12 00007F4BFBE9A2F2 Unknown Unknown Unknown
libmpi.so.12 00007F4BFBCB1033 Unknown Unknown Unknown
libmpi.so.12 00007F4BFBCB30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4BFC92F42E 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 00007F4BFB41F725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************