Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 TiO SiN C H
POSCAR found : 6 types and 256 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
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 CUFFT plans with grid size 126 x 70 x 70...
creating 32 CUFFT plans with grid size 126 x 70 x 70...
creating 32 CUFFT plans with grid size 126 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
Device Memory Info:
Total: 12198.4 MB
Free: 165.2 MB
Used: 12033.1 MB
Requested: 482.7 MB
CUDA Error in cuda_mem.cu, line 181: out of memory
Failed to allocate device memory!
Device Memory Info:
Total: 12198.4 MB
Free: 165.2 MB
Used: 12033.1 MB
Requested: 482.7 MB
CUDA Error in cuda_mem.cu, line 181: out of memory
Failed to allocate device memory!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.59-32000-task31155"
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 3 "/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 00007F49CA081C70 Unknown Unknown Unknown
vasp_gpu 0000000005412B97 Unknown Unknown Unknown
vasp_gpu 0000000000EFCE3A 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 00007F49BA5A7725 __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 00007F9CF6FF8C70 Unknown Unknown Unknown
libmpi.so.12 00007F9CE7DFE0F3 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F9CE7FA0243 Unknown Unknown Unknown
libmpi.so.12 00007F9CE7DAFF46 Unknown Unknown Unknown
libmpi.so.12 00007F9CE7DB20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F9CE8A2E42E 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 00007F9CE751E725 __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 00007FDEF5605C70 Unknown Unknown Unknown
libc-2.22.so 00007FDEE5BF0377 ioctl Unknown Unknown
libcuda.so.460.10 00007FDEE09A3B50 Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE09FED8A Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE096B8E5 Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE096BB58 Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE091C5B3 Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE09279AC Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE092860A Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE0928A9E Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE0928D03 Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE0928DE4 Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE07DB7D2 Unknown Unknown Unknown
libcuda.so.460.10 00007FDEE089CEB5 cuDevicePrimaryCt Unknown Unknown
libcudart.so.10.2 00007FDEF4B005E1 Unknown Unknown Unknown
libcudart.so.10.2 00007FDEF4AFAFEF Unknown Unknown Unknown
libcudart.so.10.2 00007FDEF4B1CE39 cudaDeviceReset Unknown Unknown
vasp_gpu 0000000005412B8E Unknown Unknown Unknown
vasp_gpu 0000000000EFCE3A 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 00007FDEE5B2B725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************