Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
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
POSCAR found : 1 types and 2 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
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 12 x 12 x 12...
creating 32 CUFFT plans with grid size 12 x 12 x 12...
creating 32 CUFFT plans with grid size 12 x 12 x 12...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task215879"
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 00007FC0D5B2EC70 Unknown Unknown Unknown
vasp_gpu 000000000540E367 Unknown Unknown Unknown
vasp_gpu 0000000000EF370B Unknown Unknown Unknown
vasp_gpu 0000000000F82931 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FC0C6054725 __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 00007F4701B08C70 Unknown Unknown Unknown
linux-vdso.so.1 00007FFE725F7970 clock_gettime Unknown Unknown
libc-2.22.so 00007F46F2107AD6 __clock_gettime Unknown Unknown
libcuda.so.460.10 00007F46ECD496EA Unknown Unknown Unknown
libcuda.so.460.10 00007F46ECCDC897 Unknown Unknown Unknown
libcuda.so.460.10 00007F46ECCDDA98 Unknown Unknown Unknown
libcuda.so.460.10 00007F46ECD86A8A cuCtxSynchronize Unknown Unknown
libcudart.so.10.2 00007F4700FF7199 Unknown Unknown Unknown
libcudart.so.10.2 00007F4701033C79 cudaThreadSynchro Unknown Unknown
vasp_gpu 0000000005413E66 Unknown Unknown Unknown
vasp_gpu 0000000000727317 Unknown Unknown Unknown
vasp_gpu 0000000000EEFD3B Unknown Unknown Unknown
vasp_gpu 0000000000F82931 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F46F202E725 __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 00007FE63F4EAC70 Unknown Unknown Unknown
libpthread-2.22.s 00007FE63F4E485B pthread_mutex_loc Unknown Unknown
libcuda.so.460.10 00007FE62A932D01 Unknown Unknown Unknown
libcuda.so.460.10 00007FE62A709257 Unknown Unknown Unknown
libcuda.so.460.10 00007FE62A93745F Unknown Unknown Unknown
libcuda.so.460.10 00007FE62A6A883C Unknown Unknown Unknown
libcuda.so.460.10 00007FE62A91ABB5 Unknown Unknown Unknown
libcuda.so.460.10 00007FE62A6A0D47 Unknown Unknown Unknown
libcuda.so.460.10 00007FE62A781646 cuMemcpyHtoD_v2 Unknown Unknown
libcublas.so.10 00007FE63187D98E Unknown Unknown Unknown
libcublas.so.10 00007FE63185EAE6 Unknown Unknown Unknown
libcublas.so.10 00007FE631880358 Unknown Unknown Unknown
libcublas.so.10 00007FE631328D1C cublasSetMatrix Unknown Unknown
vasp_gpu 000000000540E3D3 Unknown Unknown Unknown
vasp_gpu 00000000006DED9E Unknown Unknown Unknown
vasp_gpu 0000000000728596 Unknown Unknown Unknown
vasp_gpu 0000000000EF058F Unknown Unknown Unknown
vasp_gpu 0000000000F82931 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FE62FA10725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************