Using device 4 (rank 4, local rank 4, local size 5) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 5) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 5) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 5) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 5) : Tesla K80
running on 5 total cores
distrk: each k-point on 5 cores, 1 groups
distr: one band on 1 cores, 5 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 58 ions
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 CUFFT plans with grid size 90 x 24 x 70...
creating 32 CUFFT plans with grid size 90 x 24 x 70...
creating 32 CUFFT plans with grid size 90 x 24 x 70...
creating 32 CUFFT plans with grid size 90 x 24 x 70...
creating 32 CUFFT plans with grid size 90 x 24 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.789249794060E+04 0.78925E+04 -0.17569E+05 12980 0.185E+03
DAV: 2 0.127746309130E+04 -0.66150E+04 -0.63905E+04 14400 0.560E+02
DAV: 3 -0.215953638877E+03 -0.14934E+04 -0.14166E+04 13930 0.268E+02
DAV: 4 -0.378438021766E+03 -0.16248E+03 -0.15804E+03 14680 0.929E+01
DAV: 5 -0.385572538002E+03 -0.71345E+01 -0.70731E+01 15190 0.193E+01 0.500E+01
DAV: 6 -0.315573801820E+03 0.69999E+02 -0.25691E+02 20410 0.911E+01 0.249E+01
DAV: 7 -0.318942116116E+03 -0.33683E+01 -0.78068E+01 19280 0.204E+01 0.217E+01
DAV: 8 -0.315561608799E+03 0.33805E+01 -0.30493E+01 20540 0.147E+01 0.153E+01
DAV: 9 -0.312931160375E+03 0.26304E+01 -0.73145E+00 19560 0.121E+01 0.110E+01
DAV: 10 -0.312377291412E+03 0.55387E+00 -0.70350E+00 16970 0.718E+00 0.101E+01
DAV: 11 -0.312800395309E+03 -0.42310E+00 -0.90798E+00 19790 0.694E+00 0.132E+01
DAV: 12 -0.312224336267E+03 0.57606E+00 -0.10643E+01 18640 0.492E+00 0.630E+00
DAV: 13 -0.312024590011E+03 0.19975E+00 -0.95151E-01 17380 0.285E+00 0.581E+00
DAV: 14 -0.311687694386E+03 0.33690E+00 -0.36072E-01 18540 0.202E+00 0.365E+00
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-task39716"
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 5 "/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 00007F77E05A7C70 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 00007F77D0ACD725 __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 00007FCEF3B0CC70 Unknown Unknown Unknown
libmpi.so.12 00007FCEE4911D01 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FCEE4AB1745 Unknown Unknown Unknown
libmpi.so.12 00007FCEE4AAD2F2 Unknown Unknown Unknown
libmpi.so.12 00007FCEE48C4033 Unknown Unknown Unknown
libmpi.so.12 00007FCEE48C60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FCEE554242E 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 00007FCEE4032725 __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 00007F8A53F3EC70 Unknown Unknown Unknown
libmpi.so.12 00007F8A44D44002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8A44EE3745 Unknown Unknown Unknown
libmpi.so.12 00007F8A44EDF2F2 Unknown Unknown Unknown
libmpi.so.12 00007F8A44CF6033 Unknown Unknown Unknown
libmpi.so.12 00007F8A44CF80BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8A4597442E 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 00007F8A44464725 __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 00007F5205F8EC70 Unknown Unknown Unknown
libmpi.so.12 00007F51F6D94E89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F51F6F33745 Unknown Unknown Unknown
libmpi.so.12 00007F51F6F2F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F51F6D46033 Unknown Unknown Unknown
libmpi.so.12 00007F51F6D480BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F51F79C442E 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 00007F51F64B4725 __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 00007F4DE16EEC70 Unknown Unknown Unknown
libc-2.22.so 00007F4DD1CC9BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F4DD24F42CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4DD2693745 Unknown Unknown Unknown
libmpi.so.12 00007F4DD268F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F4DD24A6033 Unknown Unknown Unknown
libmpi.so.12 00007F4DD24A80BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4DD312442E 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 00007F4DD1C14725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************