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: 124.8 MB
Used: 16156.1 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: 26.4 MB
Used: 16252.1 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: 18.8 MB
Used: 16262.1 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-task07831"
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 00007FC0FFD29C70 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 00007FC0F024F725 __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 00007FDE57546C70 Unknown Unknown Unknown
libc-2.22.so 00007FDE47B31377 ioctl Unknown Unknown
libcuda.so.460.10 00007FDE428E5B50 Unknown Unknown Unknown
libcuda.so.460.10 00007FDE42940D8A Unknown Unknown Unknown
libcuda.so.460.10 00007FDE42940F76 Unknown Unknown Unknown
libcuda.so.460.10 00007FDE42736B31 Unknown Unknown Unknown
libcuda.so.460.10 00007FDE4271D496 Unknown Unknown Unknown
libcuda.so.460.10 00007FDE427DEEB5 cuDevicePrimaryCt Unknown Unknown
libcudart.so.10.2 00007FDE56A415E1 Unknown Unknown Unknown
libcudart.so.10.2 00007FDE56A3BFEF Unknown Unknown Unknown
libcudart.so.10.2 00007FDE56A5DE39 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 00007FDE47A6C725 __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 00007F739ED20C70 Unknown Unknown Unknown
libc-2.22.so 00007F738F30B377 ioctl Unknown Unknown
libcuda.so.460.10 00007F738A056263 Unknown Unknown Unknown
libcuda.so.460.10 00007F738A0583DC Unknown Unknown Unknown
libcuda.so.460.10 00007F738A0584E2 Unknown Unknown Unknown
libcuda.so.460.10 00007F7389F64F7B Unknown Unknown Unknown
libcuda.so.460.10 00007F738A087E19 Unknown Unknown Unknown
libcuda.so.460.10 00007F738A088108 Unknown Unknown Unknown
libcuda.so.460.10 00007F738A038829 Unknown Unknown Unknown
libcuda.so.460.10 00007F738A0439AC Unknown Unknown Unknown
libcuda.so.460.10 00007F738A04460A Unknown Unknown Unknown
libcuda.so.460.10 00007F738A044A9E Unknown Unknown Unknown
libcuda.so.460.10 00007F738A044D03 Unknown Unknown Unknown
libcuda.so.460.10 00007F738A044DE4 Unknown Unknown Unknown
libcuda.so.460.10 00007F7389EF77D2 Unknown Unknown Unknown
libcuda.so.460.10 00007F7389FB8EB5 cuDevicePrimaryCt Unknown Unknown
libcudart.so.10.2 00007F739E21B5E1 Unknown Unknown Unknown
libcudart.so.10.2 00007F739E215FEF Unknown Unknown Unknown
libcudart.so.10.2 00007F739E237E39 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 00007F738F246725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************