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
Using device 1 (rank 1, local rank 1, 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 C Ru
POSCAR found : 2 types and 217 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: 224.8 MB
Used: 16056.1 MB
Requested: 609.6 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: 94.8 MB
Used: 16186.1 MB
Requested: 609.6 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: 94.4 MB
Used: 16184.1 MB
Requested: 609.6 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-task19810"
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 00007F844387CC70 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 00007F8433DA2725 __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 00007F7385F85C70 Unknown Unknown Unknown
libc-2.22.so 00007F7376570377 ioctl Unknown Unknown
libcuda.so.460.10 00007F73712F242F Unknown Unknown Unknown
libcuda.so.460.10 00007F737137FB53 Unknown Unknown Unknown
libcuda.so.460.10 00007F737137FF0F Unknown Unknown Unknown
libcuda.so.460.10 00007F7371175B31 Unknown Unknown Unknown
libcuda.so.460.10 00007F737115C438 Unknown Unknown Unknown
libcuda.so.460.10 00007F737121DEB5 cuDevicePrimaryCt Unknown Unknown
libcudart.so.10.2 00007F73854805E1 Unknown Unknown Unknown
libcudart.so.10.2 00007F738547AFEF Unknown Unknown Unknown
libcudart.so.10.2 00007F738549CE39 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 00007F73764AB725 __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 00007FF1F9300C70 Unknown Unknown Unknown
libc-2.22.so 00007FF1E98EB377 ioctl Unknown Unknown
libcuda.so.460.10 00007FF1E469FB50 Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E46FAD8A Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E46678E5 Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E4667B58 Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E46185B3 Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E46239AC Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E462460A Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E4624A9E Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E4624D03 Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E46FAFB4 Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E44F0B31 Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E44D7438 Unknown Unknown Unknown
libcuda.so.460.10 00007FF1E4598EB5 cuDevicePrimaryCt Unknown Unknown
libcudart.so.10.2 00007FF1F87FB5E1 Unknown Unknown Unknown
libcudart.so.10.2 00007FF1F87F5FEF Unknown Unknown Unknown
libcudart.so.10.2 00007FF1F8817E39 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 00007FF1E9826725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************