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 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
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
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 0.330709044181E+04 0.33071E+04 -0.83326E+04 1476 0.225E+03
DAV: 2 0.115579956343E+04 -0.21513E+04 -0.20777E+04 1152 0.768E+02
DAV: 3 0.707029365621E+03 -0.44877E+03 -0.43580E+03 1224 0.257E+02
DAV: 4 0.660600548777E+03 -0.46429E+02 -0.44555E+02 1368 0.867E+01
DAV: 5 0.657487713188E+03 -0.31128E+01 -0.30225E+01 1548 0.200E+01 0.848E+02
DAV: 6 0.724393180395E+03 0.66905E+02 -0.20386E+02 1620 0.107E+02 0.530E+02
DAV: 7 -0.336331498912E+03 -0.10607E+04 -0.89567E+03 1716 0.204E+02 0.641E+02
DAV: 8 0.831006574265E+03 0.11673E+04 -0.54153E+03 1848 0.232E+02 0.155E+02
DAV: 9 0.734359502320E+03 -0.96647E+02 -0.17546E+03 1296 0.119E+02 0.108E+02
DAV: 10 0.745381960857E+03 0.11022E+02 -0.27046E+02 1440 0.560E+01 0.141E+02
DAV: 11 0.744597411047E+03 -0.78455E+00 -0.33157E+02 1356 0.349E+01 0.871E+01
DAV: 12 0.747705218482E+03 0.31078E+01 -0.61203E+01 1512 0.207E+01 0.474E+01
DAV: 13 0.753205699185E+03 0.55005E+01 -0.19441E+01 1548 0.143E+01 0.370E+01
DAV: 14 0.754659972293E+03 0.14543E+01 -0.19067E+00 1332 0.480E+00 0.341E+01
DAV: 15 0.759021937498E+03 0.43620E+01 -0.31768E+00 1440 0.716E+00 0.321E+01
DAV: 16 0.762757508062E+03 0.37356E+01 -0.81560E+00 1536 0.971E+00 0.196E+01
DAV: 17 0.763778749001E+03 0.10212E+01 -0.14085E+01 1476 0.649E+00 0.192E+01
DAV: 18 0.765471250769E+03 0.16925E+01 -0.45254E+00 1464 0.771E+00 0.227E+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-task43360"
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 00007F359938CC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F02ADC 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 00007F35898B2725 __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 00007FD95E8A8C70 Unknown Unknown Unknown
libmpi.so.12 00007FD94F6AE0A2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD94F84D745 Unknown Unknown Unknown
libmpi.so.12 00007FD94F8492F2 Unknown Unknown Unknown
libmpi.so.12 00007FD94F660033 Unknown Unknown Unknown
libmpi.so.12 00007FD94F6620BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD9502DE42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007FD94EDCE725 __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 00007F9FCA464C70 Unknown Unknown Unknown
libmpi.so.12 00007F9FBB269CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F9FBB409745 Unknown Unknown Unknown
libmpi.so.12 00007F9FBB4052F2 Unknown Unknown Unknown
libmpi.so.12 00007F9FBB21C033 Unknown Unknown Unknown
libmpi.so.12 00007F9FBB21E0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F9FBBE9A42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F9FBA98A725 __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 00007F59539C4C70 Unknown Unknown Unknown
libmpi.so.12 00007F59447CA002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5944969745 Unknown Unknown Unknown
libmpi.so.12 00007F59449652F2 Unknown Unknown Unknown
libmpi.so.12 00007F594477C033 Unknown Unknown Unknown
libmpi.so.12 00007F594477E0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F59453FA42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F5943EEA725 __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 00007F52CCAD9C70 Unknown Unknown Unknown
libmpi.so.12 00007F52BD8DF002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F52BDA7E745 Unknown Unknown Unknown
libmpi.so.12 00007F52BDA7A2F2 Unknown Unknown Unknown
libmpi.so.12 00007F52BD891033 Unknown Unknown Unknown
libmpi.so.12 00007F52BD8930BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F52BE50F42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F52BCFFF725 __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 00007F2761B32C70 Unknown Unknown Unknown
libmpi.so.12 00007F2752937FEB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F2752AD7745 Unknown Unknown Unknown
libmpi.so.12 00007F2752AD32F2 Unknown Unknown Unknown
libmpi.so.12 00007F27528EA033 Unknown Unknown Unknown
libmpi.so.12 00007F27528EC0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F275356842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F2752058725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************