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
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)
RMM: 1 0.348090732490E+02 0.34809E+02 -0.20339E+03 1305 0.522E+02
RMM: 2 -0.772108123849E+01 -0.42530E+02 -0.35069E+02 1305 0.127E+02
RMM: 3 -0.167739002483E+02 -0.90528E+01 -0.55888E+01 1305 0.533E+01
RMM: 4 -0.185192060938E+02 -0.17453E+01 -0.10393E+01 1305 0.232E+01
RMM: 5 -0.187694784713E+02 -0.25027E+00 -0.18384E+00 1305 0.878E+00
RMM: 6 -0.188163096867E+02 -0.46831E-01 -0.33553E-01 1305 0.365E+00
RMM: 7 -0.188240845789E+02 -0.77749E-02 -0.62235E-02 1305 0.144E+00
RMM: 8 -0.188255348825E+02 -0.14503E-02 -0.11178E-02 1305 0.593E-01
RMM: 9 -0.188257541022E+02 -0.21922E-03 -0.18934E-03 2601 0.231E-01
RMM: 10 -0.188257971629E+02 -0.43061E-04 -0.39597E-04 2556 0.944E-02
RMM: 11 -0.188258030099E+02 -0.58470E-05 -0.46684E-05 2463 0.340E-02
RMM: 12 -0.188258039803E+02 -0.97039E-06 -0.92940E-06 2330 0.137E-02 0.560E+00
RMM: 13 -0.183550327958E+02 0.47077E+00 -0.22922E-01 3169 0.376E+00 0.339E+00
RMM: 14 -0.181950043969E+02 0.16003E+00 -0.27190E-01 3181 0.415E+00 0.781E-01
RMM: 15 -0.181963868944E+02 -0.13825E-02 -0.14854E-03 2610 0.392E-01 0.435E-02
RMM: 16 -0.181964188430E+02 -0.31949E-04 -0.12293E-04 2610 0.119E-01 0.322E-02
RMM: 17 -0.181964336449E+02 -0.14802E-04 -0.13735E-05 2610 0.424E-02 0.964E-03
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task215873"
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 00007F966122EC70 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 00007F9651754725 __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 00007FEDA1EC5C70 Unknown Unknown Unknown
libpthread-2.22.s 00007FEDA1EBF85B pthread_mutex_loc Unknown Unknown
libcuda.so.460.10 00007FED8D30ED01 Unknown Unknown Unknown
libcuda.so.460.10 00007FED8D0E6FE8 Unknown Unknown Unknown
libcuda.so.460.10 00007FED8D313D13 Unknown Unknown Unknown
libcuda.so.460.10 00007FED8D08483C Unknown Unknown Unknown
libcuda.so.460.10 00007FED8D084F15 Unknown Unknown Unknown
libcuda.so.460.10 00007FED8D086DB2 Unknown Unknown Unknown
libcuda.so.460.10 00007FED8D15BBFE cuMemcpyHtoDAsync Unknown Unknown
libcudart.so.10.2 00007FEDA13DC3EC Unknown Unknown Unknown
libcudart.so.10.2 00007FEDA13B8183 Unknown Unknown Unknown
libcudart.so.10.2 00007FEDA13F94A8 cudaMemcpyAsync Unknown Unknown
vasp_gpu 0000000005412D7A Unknown Unknown Unknown
vasp_gpu 00000000006F4559 Unknown Unknown Unknown
vasp_gpu 0000000000EF7A38 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 00007FED923EB725 __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 00007F069E309C70 Unknown Unknown Unknown
linux-vdso.so.1 00007FFFD13F1970 clock_gettime Unknown Unknown
libc-2.22.so 00007F068E908AD6 __clock_gettime Unknown Unknown
libcuda.so.460.10 00007F06895E0D7F Unknown Unknown Unknown
libcuda.so.460.10 00007F068954B865 Unknown Unknown Unknown
libcuda.so.460.10 00007F068963227B Unknown Unknown Unknown
libcuda.so.460.10 00007F0689632E58 Unknown Unknown Unknown
libcuda.so.460.10 00007F068975754D Unknown Unknown Unknown
libcuda.so.460.10 00007F06894C883C Unknown Unknown Unknown
libcuda.so.460.10 00007F068973ABB5 Unknown Unknown Unknown
libcuda.so.460.10 00007F06894C0987 Unknown Unknown Unknown
libcuda.so.460.10 00007F06895A1446 cuMemcpyDtoH_v2 Unknown Unknown
libcublas.so.10 00007F069069C9AA Unknown Unknown Unknown
libcublas.so.10 00007F069067DAE6 Unknown Unknown Unknown
libcublas.so.10 00007F069069F358 Unknown Unknown Unknown
libcublas.so.10 00007F0690147DE8 cublasGetVector Unknown Unknown
vasp_gpu 000000000540B722 Unknown Unknown Unknown
vasp_gpu 0000000000726C78 Unknown Unknown Unknown
vasp_gpu 0000000000EEFA3D 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 00007F068E82F725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************