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 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
Using device 2 (rank 2, local rank 2, 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 0.863358368434E+04 0.86336E+04 -0.78508E+04 1404 0.203E+03
DAV: 2 0.642185370793E+04 -0.22117E+04 -0.21305E+04 1272 0.685E+02
DAV: 3 0.593901169586E+04 -0.48284E+03 -0.46560E+03 1194 0.266E+02
DAV: 4 0.589859493339E+04 -0.40417E+02 -0.39406E+02 1152 0.861E+01
DAV: 5 0.589661673686E+04 -0.19782E+01 -0.19701E+01 1284 0.188E+01 0.357E+03
DAV: 6 0.603501954988E+04 0.13840E+03 -0.25778E+02 1752 0.131E+02 0.201E+03
DAV: 7 0.518770876585E+04 -0.84731E+03 -0.67328E+03 1776 0.259E+02 0.449E+02
DAV: 8 0.605481741096E+04 0.86711E+03 -0.38899E+03 1728 0.305E+02 0.937E+02
DAV: 9 0.606548262700E+04 0.10665E+02 -0.12388E+03 1416 0.168E+02 0.299E+02
DAV: 10 0.605622622766E+04 -0.92564E+01 -0.29878E+02 1488 0.717E+01 0.362E+02
DAV: 11 0.605628353232E+04 0.57305E-01 -0.89052E+01 1404 0.332E+01 0.156E+02
DAV: 12 0.606220144373E+04 0.59179E+01 -0.26728E+01 1548 0.210E+01 0.917E+01
DAV: 13 0.606233606739E+04 0.13462E+00 -0.29666E+00 1260 0.563E+00 0.883E+01
DAV: 14 0.606340089464E+04 0.10648E+01 -0.17154E+00 1656 0.428E+00 0.924E+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-task43892"
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 00007F82FA289C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000727A8E Unknown Unknown Unknown
vasp_gpu 0000000000EFF36D 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 00007F82EA7AF725 __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 00007F528E7F8C70 Unknown Unknown Unknown
libmpi.so.12 00007F527F5FE002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F527F79D745 Unknown Unknown Unknown
libmpi.so.12 00007F527F7992F2 Unknown Unknown Unknown
libmpi.so.12 00007F527F5B0033 Unknown Unknown Unknown
libmpi.so.12 00007F527F5B20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F528022E42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F527ED1E725 __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 00007F0C0FD60C70 Unknown Unknown Unknown
libmpi.so.12 00007F0C00B65CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0C00D05745 Unknown Unknown Unknown
libmpi.so.12 00007F0C00D012F2 Unknown Unknown Unknown
libmpi.so.12 00007F0C00B18033 Unknown Unknown Unknown
libmpi.so.12 00007F0C00B1A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0C0179642E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F0C00286725 __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 00007F0A91D36C70 Unknown Unknown Unknown
libc-2.22.so 00007F0A82311BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F0A82B3C2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0A82CDB745 Unknown Unknown Unknown
libmpi.so.12 00007F0A82CD72F2 Unknown Unknown Unknown
libmpi.so.12 00007F0A82AEE033 Unknown Unknown Unknown
libmpi.so.12 00007F0A82AF00BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0A8376C42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F0A8225C725 __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 00007FE5B57E2C70 Unknown Unknown Unknown
libmpi.so.12 00007FE5A685105E PI_MPI_PW_Sched_y Unknown Unknown
libmpi.so.12 00007FE5A65E82CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE5A6787745 Unknown Unknown Unknown
libmpi.so.12 00007FE5A67832F2 Unknown Unknown Unknown
libmpi.so.12 00007FE5A659A033 Unknown Unknown Unknown
libmpi.so.12 00007FE5A659C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE5A721842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007FE5A5D08725 __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 00007F76FAB54C70 Unknown Unknown Unknown
libc-2.22.so 00007F76EB12FBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F76EB95A2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F76EBAF9745 Unknown Unknown Unknown
libmpi.so.12 00007F76EBAF52F2 Unknown Unknown Unknown
libmpi.so.12 00007F76EB90C033 Unknown Unknown Unknown
libmpi.so.12 00007F76EB90E0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F76EC58A42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F76EB07A725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************