Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 2 (rank 2, local rank 2, 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 Si
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 20 x 20 x 20...
creating 32 CUFFT plans with grid size 20 x 20 x 20...
creating 32 CUFFT plans with grid size 20 x 20 x 20...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.253254576677E+02 0.25325E+02 -0.15145E+03 504 0.445E+02
RMM: 2 -0.247928601635E+01 -0.27805E+02 -0.25114E+02 504 0.909E+01
RMM: 3 -0.938964340706E+01 -0.69104E+01 -0.49897E+01 504 0.321E+01
RMM: 4 -0.106880090090E+02 -0.12984E+01 -0.86281E+00 504 0.163E+01
RMM: 5 -0.109446985924E+02 -0.25669E+00 -0.19667E+00 504 0.749E+00
RMM: 6 -0.110043306291E+02 -0.59632E-01 -0.49090E-01 504 0.381E+00
RMM: 7 -0.110192808660E+02 -0.14950E-01 -0.12819E-01 504 0.192E+00
RMM: 8 -0.110231244718E+02 -0.38436E-02 -0.34126E-02 504 0.976E-01
RMM: 9 -0.110240861317E+02 -0.96166E-03 -0.88607E-03 1016 0.495E-01
RMM: 10 -0.110244495083E+02 -0.36338E-03 -0.35387E-03 1011 0.270E-01
RMM: 11 -0.110245056922E+02 -0.56184E-04 -0.48460E-04 1008 0.107E-01
RMM: 12 -0.110245267771E+02 -0.21085E-04 -0.20826E-04 992 0.595E-02 0.492E+00
RMM: 13 -0.108968615474E+02 0.12767E+00 -0.48020E-02 1031 0.123E+00 0.300E+00
RMM: 14 -0.108391426312E+02 0.57719E-01 -0.10870E-01 1120 0.195E+00 0.210E-01
RMM: 15 -0.108403332172E+02 -0.11906E-02 -0.34067E-03 1008 0.416E-01 0.649E-02
RMM: 16 -0.108404848102E+02 -0.15159E-03 -0.50765E-04 1008 0.167E-01 0.703E-02
RMM: 17 -0.108405307820E+02 -0.45972E-04 -0.98833E-05 1009 0.815E-02 0.110E-02
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task215878"
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 00007FAE5335DC70 Unknown Unknown Unknown
vasp_gpu 0000000000EF2FA7 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 00007FAE43883725 __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 00007F486E0F8C70 Unknown Unknown Unknown
libc-2.22.so 00007F485E6E3377 ioctl Unknown Unknown
libcuda.so.460.10 00007F485942E263 Unknown Unknown Unknown
libcuda.so.460.10 00007F48594303DC Unknown Unknown Unknown
libcuda.so.460.10 00007F48594304E2 Unknown Unknown Unknown
libcuda.so.460.10 00007F485933CF7B Unknown Unknown Unknown
libcuda.so.460.10 00007F485945FE19 Unknown Unknown Unknown
libcuda.so.460.10 00007F4859460108 Unknown Unknown Unknown
libcuda.so.460.10 00007F4859410829 Unknown Unknown Unknown
libcuda.so.460.10 00007F485941B9AC Unknown Unknown Unknown
libcuda.so.460.10 00007F485941C60A Unknown Unknown Unknown
libcuda.so.460.10 00007F485941CA9E Unknown Unknown Unknown
libcuda.so.460.10 00007F48592B0698 Unknown Unknown Unknown
libcuda.so.460.10 00007F4859370DD7 cuMemHostUnregist Unknown Unknown
libcudart.so.10.2 00007F486D5E5CB0 Unknown Unknown Unknown
libcudart.so.10.2 00007F486D61D864 cudaHostUnregiste Unknown Unknown
vasp_gpu 000000000541287E Unknown Unknown Unknown
vasp_gpu 00000000006EF8D4 Unknown Unknown Unknown
vasp_gpu 0000000000EF7811 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 00007F485E61E725 __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 00007FCF42225C70 Unknown Unknown Unknown
libc-2.22.so 00007FCF32810377 ioctl Unknown Unknown
libcuda.so.460.10 00007FCF2D5C4B50 Unknown Unknown Unknown
libcuda.so.460.10 00007FCF2D61FD8A Unknown Unknown Unknown
libcuda.so.460.10 00007FCF2D58C8E5 Unknown Unknown Unknown
libcuda.so.460.10 00007FCF2D58CB58 Unknown Unknown Unknown
libcuda.so.460.10 00007FCF2D53D5B3 Unknown Unknown Unknown
libcuda.so.460.10 00007FCF2D5489AC Unknown Unknown Unknown
libcuda.so.460.10 00007FCF2D54960A Unknown Unknown Unknown
libcuda.so.460.10 00007FCF2D549A9E Unknown Unknown Unknown
libcuda.so.460.10 00007FCF2D3DD698 Unknown Unknown Unknown
libcuda.so.460.10 00007FCF2D49DDD7 cuMemHostUnregist Unknown Unknown
libcudart.so.10.2 00007FCF41712CB0 Unknown Unknown Unknown
libcudart.so.10.2 00007FCF4174A864 cudaHostUnregiste Unknown Unknown
vasp_gpu 000000000541287E Unknown Unknown Unknown
vasp_gpu 00000000006EF8F1 Unknown Unknown Unknown
vasp_gpu 0000000000EF7811 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 00007FCF3274B725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************