Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
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 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 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 0.270327901996E+04 0.27033E+04 -0.71093E+04 1218 0.193E+03
DAV: 2 0.590212874393E+03 -0.21131E+04 -0.20260E+04 1200 0.631E+02
DAV: 3 0.121546881111E+03 -0.46867E+03 -0.44827E+03 1158 0.259E+02
DAV: 4 0.773058239162E+02 -0.44241E+02 -0.43198E+02 1164 0.911E+01
DAV: 5 0.753090664759E+02 -0.19968E+01 -0.19886E+01 1380 0.188E+01 0.258E+02
DAV: 6 0.114213080791E+03 0.38904E+02 -0.20261E+02 1764 0.134E+02 0.131E+02
DAV: 7 -0.215102389794E+03 -0.32932E+03 -0.26278E+03 1764 0.155E+02 0.106E+02
DAV: 8 0.719078187603E+02 0.28701E+03 -0.13056E+03 1656 0.102E+02 0.102E+02
DAV: 9 0.125142680664E+03 0.53235E+02 -0.33563E+02 1536 0.805E+01 0.352E+01
DAV: 10 0.132818275819E+03 0.76756E+01 -0.68580E+01 1512 0.382E+01 0.414E+01
DAV: 11 0.140024854782E+03 0.72066E+01 -0.24120E+01 1500 0.223E+01 0.327E+01
DAV: 12 0.141332048967E+03 0.13072E+01 -0.32544E+00 1428 0.820E+00 0.305E+01
DAV: 13 0.141819115647E+03 0.48707E+00 -0.70404E+00 1560 0.109E+01 0.240E+01
DAV: 14 0.142754949093E+03 0.93583E+00 -0.16366E+01 1704 0.107E+01 0.161E+01
DAV: 15 0.143660064973E+03 0.90512E+00 -0.13183E+00 1560 0.743E+00 0.117E+01
DAV: 16 0.143931897736E+03 0.27183E+00 -0.13125E+00 1560 0.602E+00 0.702E+00
DAV: 17 0.144188674739E+03 0.25678E+00 -0.16715E+00 1608 0.508E+00 0.548E+00
DAV: 18 0.144298302019E+03 0.10963E+00 -0.73369E-01 1398 0.269E+00 0.318E+00
DAV: 19 0.144301522830E+03 0.32208E-02 -0.66698E-01 1596 0.229E+00 0.248E+00
DAV: 20 0.144293658246E+03 -0.78646E-02 -0.23784E-01 1440 0.218E+00 0.299E+00
DAV: 21 0.144348352396E+03 0.54694E-01 -0.15747E-01 1506 0.187E+00 0.102E+00
DAV: 22 0.144338100493E+03 -0.10252E-01 -0.67738E-02 1338 0.112E+00 0.127E+00
DAV: 23 0.144348299158E+03 0.10199E-01 -0.20788E-02 1554 0.593E-01 0.455E-01
DAV: 24 0.144347745153E+03 -0.55400E-03 -0.51320E-03 1488 0.417E-01 0.397E-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-task43218"
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 00007FC501ADFC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F00A43 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 00007FC4F2005725 __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 00007F3D13069C70 Unknown Unknown Unknown
libc-2.22.so 00007F3D03644BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F3D03E6F2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3D04011243 Unknown Unknown Unknown
libmpi.so.12 00007F3D03E1A4B8 Unknown Unknown Unknown
libmpi.so.12 00007F3D03E1E6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F3D04A9EFF1 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 00007F3D0358F725 __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 00007FCFBC88BC70 Unknown Unknown Unknown
libc-2.22.so 00007FCFACE66BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FCFAD6912CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FCFAD833243 Unknown Unknown Unknown
libmpi.so.12 00007FCFAD63C4B8 Unknown Unknown Unknown
libmpi.so.12 00007FCFAD6406E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FCFAE2C0FF1 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 00007FCFACDB1725 __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 00007F72154AFC70 Unknown Unknown Unknown
libmpi.so.12 00007F72062B513E PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7206457243 Unknown Unknown Unknown
libmpi.so.12 00007F72062604B8 Unknown Unknown Unknown
libmpi.so.12 00007F72062646E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F7206EE4FF1 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 00007F72059D5725 __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 00007F38A672CC70 Unknown Unknown Unknown
libc-2.22.so 00007F3896D07BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F38975322CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F38976D53D0 Unknown Unknown Unknown
libmpi.so.12 00007F38974DDAA0 Unknown Unknown Unknown
libmpi.so.12 00007F38974E16E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F3898161FF1 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 00007F3896C52725 __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 00007F5DB652DC70 Unknown Unknown Unknown
libc-2.22.so 00007F5DA6B08BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F5DA73332CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5DA74D63D0 Unknown Unknown Unknown
libmpi.so.12 00007F5DA72DEAA0 Unknown Unknown Unknown
libmpi.so.12 00007F5DA72E26E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F5DA7F62FF1 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 00007F5DA6A53725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************