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
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 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 0.301463841297E+04 0.30146E+04 -0.76323E+04 1326 0.199E+03
DAV: 2 0.912612681057E+03 -0.21020E+04 -0.20252E+04 1176 0.679E+02
DAV: 3 0.467643336462E+03 -0.44497E+03 -0.43011E+03 1176 0.258E+02
DAV: 4 0.428426402138E+03 -0.39217E+02 -0.38249E+02 1272 0.848E+01
DAV: 5 0.426453287910E+03 -0.19731E+01 -0.19584E+01 1548 0.174E+01 0.854E+02
DAV: 6 0.439328002080E+03 0.12875E+02 -0.15674E+02 1608 0.986E+01 0.489E+02
DAV: 7 -0.480481177098E+03 -0.91981E+03 -0.73715E+03 1842 0.187E+02 0.214E+02
DAV: 8 0.412241587411E+03 0.89272E+03 -0.57275E+03 1776 0.249E+02 0.797E+01
DAV: 9 0.422338240890E+03 0.10097E+02 -0.12533E+03 1218 0.113E+02 0.504E+01
DAV: 10 0.450258417801E+03 0.27920E+02 -0.12176E+02 1356 0.442E+01 0.376E+01
DAV: 11 0.462786568718E+03 0.12528E+02 -0.27347E+01 1464 0.151E+01 0.341E+01
DAV: 12 0.472197707769E+03 0.94111E+01 -0.41595E+00 1332 0.799E+00 0.296E+01
DAV: 13 0.485158883351E+03 0.12961E+02 -0.13832E+01 1452 0.123E+01 0.234E+01
DAV: 14 0.492212674639E+03 0.70538E+01 -0.17715E+01 1320 0.147E+01 0.231E+01
DAV: 15 0.491603390718E+03 -0.60928E+00 -0.84370E+00 1524 0.765E+00 0.240E+01
DAV: 16 0.492986566449E+03 0.13832E+01 -0.12620E+01 1476 0.477E+00 0.219E+01
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43238"
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 00007F84160EEC70 Unknown Unknown Unknown
vasp_gpu 000000000540E3EB Unknown Unknown Unknown
vasp_gpu 0000000000F0098B 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 00007F8406614725 __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 00007F951A5C1C70 Unknown Unknown Unknown
libmpi.so.12 00007F950B3C6CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F950B569243 Unknown Unknown Unknown
libmpi.so.12 00007F950B3724B8 Unknown Unknown Unknown
libmpi.so.12 00007F950B3766E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F950BFF6FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F950AAE7725 __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 00007F02D0381C70 Unknown Unknown Unknown
libmpi.so.12 00007F02C11870C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F02C132A3D0 Unknown Unknown Unknown
libmpi.so.12 00007F02C1132AA0 Unknown Unknown Unknown
libmpi.so.12 00007F02C11366E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F02C1DB6FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F02C08A7725 __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 00007F80F0D07C70 Unknown Unknown Unknown
libmpi.so.12 00007F80E1B0D020 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F80E1CAF243 Unknown Unknown Unknown
libmpi.so.12 00007F80E1AB84B8 Unknown Unknown Unknown
libmpi.so.12 00007F80E1ABC6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F80E273CFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F80E122D725 __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 00007F4AEDCF8C70 Unknown Unknown Unknown
libmpi.so.12 00007F4ADEAFDCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4ADECA0243 Unknown Unknown Unknown
libmpi.so.12 00007F4ADEAA94B8 Unknown Unknown Unknown
libmpi.so.12 00007F4ADEAAD6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F4ADF72DFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F4ADE21E725 __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 00007F6DD1FB6C70 Unknown Unknown Unknown
libc-2.22.so 00007F6DC2591BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F6DC2DBC2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6DC2F5F3D0 Unknown Unknown Unknown
libmpi.so.12 00007F6DC2D67AA0 Unknown Unknown Unknown
libmpi.so.12 00007F6DC2D6B6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F6DC39EBFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F6DC24DC725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************