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
Using device 0 (rank 0, local rank 0, 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 SiO H C
POSCAR found : 4 types and 321 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 80 x 140 x 80...
creating 32 CUFFT plans with grid size 80 x 140 x 80...
creating 32 CUFFT plans with grid size 80 x 140 x 80...
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: 146.2 MB
Used: 12052.1 MB
Requested: 502.6 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: 146.2 MB
Used: 12052.1 MB
Requested: 502.6 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/172.16.0.58-32000-task169233"
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 00007FB302F42C70 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 00007FB2F3468725 __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 00007F2C32B65C70 Unknown Unknown Unknown
libc-2.22.so 00007F2C23140BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F2C2396B2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F2C23B0D243 Unknown Unknown Unknown
libmpi.so.12 00007F2C2391CF46 Unknown Unknown Unknown
libmpi.so.12 00007F2C2391F0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F2C2459B42E 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 00007F2C2308B725 __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 00007F038DCABC70 Unknown Unknown Unknown
libc-2.22.so 00007F037E296377 ioctl Unknown Unknown
libcuda.so.460.10 00007F0378FE0263 Unknown Unknown Unknown
libcuda.so.460.10 00007F0378FE23DC Unknown Unknown Unknown
libcuda.so.460.10 00007F0378FE24E2 Unknown Unknown Unknown
libcuda.so.460.10 00007F0378EEEF7B Unknown Unknown Unknown
libcuda.so.460.10 00007F0379011E19 Unknown Unknown Unknown
libcuda.so.460.10 00007F0379012108 Unknown Unknown Unknown
libcuda.so.460.10 00007F0378FC2829 Unknown Unknown Unknown
libcuda.so.460.10 00007F0378FCD9AC Unknown Unknown Unknown
libcuda.so.460.10 00007F0378FCE743 Unknown Unknown Unknown
libcuda.so.460.10 00007F0378FCEA9E Unknown Unknown Unknown
libcuda.so.460.10 00007F0378FCED03 Unknown Unknown Unknown
libcuda.so.460.10 00007F0378E81D6C Unknown Unknown Unknown
libcuda.so.460.10 00007F0378F42EB5 cuDevicePrimaryCt Unknown Unknown
libcudart.so.10.2 00007F038D1A65E1 Unknown Unknown Unknown
libcudart.so.10.2 00007F038D1A0FEF Unknown Unknown Unknown
libcudart.so.10.2 00007F038D1C2E39 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 00007F037E1D1725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************