Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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 C Ru
POSCAR found : 2 types and 244 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 108 x 150 x 84...
creating 32 CUFFT plans with grid size 108 x 150 x 84...
creating 32 CUFFT plans with grid size 108 x 150 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
Device Memory Info:
Total: 16280.9 MB
Free: 183.8 MB
Used: 16097.1 MB
Requested: 830.4 MB
CUDA Error in cuda_mem.cu, line 181: out of memory
Failed to allocate device memory!
Device Memory Info:
Total: 16280.9 MB
Free: 183.8 MB
Used: 16097.1 MB
Requested: 830.4 MB
CUDA Error in cuda_mem.cu, line 181: out of memory
Failed to allocate device memory!
Device Memory Info:
Total: 16278.6 MB
Free: 181.4 MB
Used: 16097.1 MB
Requested: 830.4 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/172.16.0.58-32000-task07828"
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 00007FB6D9863C70 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 00007FB6C9D89725 __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 00007F4B2C9F1C70 Unknown Unknown Unknown
libc-2.22.so 00007F4B1D044796 Unknown Unknown Unknown
libcuda.so.460.10 00007F4B17CAB6F7 Unknown Unknown Unknown
libcuda.so.460.10 00007F4B17C09CBA Unknown Unknown Unknown
libcuda.so.460.10 00007F4B17BC899A Unknown Unknown Unknown
libcuda.so.460.10 00007F4B17C89EB5 cuDevicePrimaryCt Unknown Unknown
libcudart.so.10.2 00007F4B2BEEC5E1 Unknown Unknown Unknown
libcudart.so.10.2 00007F4B2BEE6FEF Unknown Unknown Unknown
libcudart.so.10.2 00007F4B2BF08E39 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 00007F4B1CF17725 __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 00007FB150D60C70 Unknown Unknown Unknown
libc-2.22.so 00007FB1413B379B Unknown Unknown Unknown
libcuda.so.460.10 00007FB13C01A6F7 Unknown Unknown Unknown
libcuda.so.460.10 00007FB13BF78CBA Unknown Unknown Unknown
libcuda.so.460.10 00007FB13BF3799A Unknown Unknown Unknown
libcuda.so.460.10 00007FB13BFF8EB5 cuDevicePrimaryCt Unknown Unknown
libcudart.so.10.2 00007FB15025B5E1 Unknown Unknown Unknown
libcudart.so.10.2 00007FB150255FEF Unknown Unknown Unknown
libcudart.so.10.2 00007FB150277E39 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 00007FB141286725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************