Using device 4 (rank 4, local rank 4, 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 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 0.483432117211E+04 0.48343E+04 -0.81648E+04 1422 0.206E+03
DAV: 2 0.268931423256E+04 -0.21450E+04 -0.20679E+04 1164 0.699E+02
DAV: 3 0.224147931566E+04 -0.44783E+03 -0.43105E+03 1224 0.256E+02
DAV: 4 0.220157120773E+04 -0.39908E+02 -0.39010E+02 1332 0.836E+01
DAV: 5 0.219965573507E+04 -0.19155E+01 -0.19057E+01 1572 0.168E+01 0.111E+03
DAV: 6 0.224781944000E+04 0.48164E+02 -0.23685E+02 1650 0.129E+02 0.687E+02
DAV: 7 0.988617855178E+03 -0.12592E+04 -0.10944E+04 1692 0.240E+02 0.944E+02
DAV: 8 0.231441429429E+04 0.13258E+04 -0.82733E+03 1800 0.467E+02 0.929E+01
DAV: 9 0.225695620350E+04 -0.57458E+02 -0.17777E+03 1362 0.148E+02 0.119E+02
DAV: 10 0.226977235124E+04 0.12816E+02 -0.22914E+02 1512 0.758E+01 0.674E+01
DAV: 11 0.228512832619E+04 0.15356E+02 -0.49978E+01 1524 0.290E+01 0.369E+01
DAV: 12 0.228579721141E+04 0.66889E+00 -0.35239E+00 1236 0.808E+00 0.427E+01
DAV: 13 0.227996187588E+04 -0.58353E+01 -0.41744E+00 1608 0.797E+00 0.497E+01
DAV: 14 0.228310883458E+04 0.31470E+01 -0.88150E+00 1512 0.143E+01 0.476E+01
DAV: 15 0.229557888938E+04 0.12470E+02 -0.31326E+01 1488 0.257E+01 0.384E+01
DAV: 16 0.228468882077E+04 -0.10890E+02 -0.18949E+01 1428 0.204E+01 0.790E+01
DAV: 17 0.229584982634E+04 0.11161E+02 -0.19932E+01 1524 0.116E+01 0.107E+02
CUDA Error in hamil.cu, line 577: uncorrectable ECC error encountered
Failed to copy from device to host!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43417"
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 00007FDBA2665C70 Unknown Unknown Unknown
vasp_gpu 0000000005403F45 Unknown Unknown Unknown
vasp_gpu 0000000000EFF7A7 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 00007FDB92B8B725 __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 00007F1F64D81C70 Unknown Unknown Unknown
libmpi.so.12 00007F1F55B86CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1F55D26745 Unknown Unknown Unknown
libmpi.so.12 00007F1F55D222F2 Unknown Unknown Unknown
libmpi.so.12 00007F1F55B39033 Unknown Unknown Unknown
libmpi.so.12 00007F1F55B3B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F1F567B742E 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 00007F1F552A7725 __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 00007F2EA144AC70 Unknown Unknown Unknown
libmpi.so.12 00007F2E9224FCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F2E923EF745 Unknown Unknown Unknown
libmpi.so.12 00007F2E923EB2F2 Unknown Unknown Unknown
libmpi.so.12 00007F2E92202033 Unknown Unknown Unknown
libmpi.so.12 00007F2E922040BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F2E92E8042E 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 00007F2E91970725 __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 00007FBEB5624C70 Unknown Unknown Unknown
libc-2.22.so 00007FBEA5BFFBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FBEA642A2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FBEA65C9745 Unknown Unknown Unknown
libmpi.so.12 00007FBEA65C52F2 Unknown Unknown Unknown
libmpi.so.12 00007FBEA63DC033 Unknown Unknown Unknown
libmpi.so.12 00007FBEA63DE0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FBEA705A42E 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 00007FBEA5B4A725 __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 00007F9722551C70 Unknown Unknown Unknown
libmpi.so.12 00007F9713356FF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F97134F6745 Unknown Unknown Unknown
libmpi.so.12 00007F97134F22F2 Unknown Unknown Unknown
libmpi.so.12 00007F9713309033 Unknown Unknown Unknown
libmpi.so.12 00007F971330B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F9713F8742E 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 00007F9712A77725 __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 00007F8B92D19C70 Unknown Unknown Unknown
libmpi.so.12 00007F8B83B1ECF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8B83CBE745 Unknown Unknown Unknown
libmpi.so.12 00007F8B83CBA2F2 Unknown Unknown Unknown
libmpi.so.12 00007F8B83AD1033 Unknown Unknown Unknown
libmpi.so.12 00007F8B83AD30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8B8474F42E 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 00007F8B8323F725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************