Using device 0 (rank 0, local rank 0, local size 2) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 2) : Tesla V100-PCIE-16GB
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 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 N H C SiO
POSCAR found : 5 types and 36 ions
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 CUFFT plans with grid size 80 x 80 x 98...
creating 32 CUFFT plans with grid size 80 x 80 x 98...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.692985387629E+03 0.69299E+03 -0.20707E+04 384 0.529E+02
DAV: 2 0.104996472797E+03 -0.58799E+03 -0.53302E+03 536 0.127E+02
DAV: 3 -0.147398948583E+03 -0.25240E+03 -0.24725E+03 424 0.884E+01
DAV: 4 -0.170989373399E+03 -0.23590E+02 -0.23441E+02 432 0.345E+01
DAV: 5 -0.171529627694E+03 -0.54025E+00 -0.53907E+00 464 0.502E+00 0.420E+01
DAV: 6 -0.699864319507E+02 0.10154E+03 -0.24607E+02 368 0.399E+01 0.202E+01
DAV: 7 -0.120360908528E+03 -0.50374E+02 -0.39858E+01 416 0.159E+01 0.129E+01
DAV: 8 -0.134568934032E+03 -0.14208E+02 -0.61621E+00 408 0.668E+00 0.829E+00
DAV: 9 -0.165199298209E+03 -0.30630E+02 -0.13240E+01 392 0.881E+00 0.404E+00
DAV: 10 -0.176560223457E+03 -0.11361E+02 -0.53079E+00 400 0.490E+00 0.313E+00
DAV: 11 -0.184211856656E+03 -0.76516E+01 -0.38610E+00 360 0.428E+00 0.207E+00
DAV: 12 -0.189034568166E+03 -0.48227E+01 -0.25532E+00 360 0.332E+00 0.122E+00
DAV: 13 -0.190451052394E+03 -0.14165E+01 -0.36788E-01 384 0.140E+00 0.768E-01
DAV: 14 -0.191463620928E+03 -0.10126E+01 -0.17942E-01 344 0.971E-01 0.507E-01
DAV: 15 -0.191854529496E+03 -0.39091E+00 -0.26282E-02 400 0.417E-01 0.314E-01
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 1017 RUNNING AT baba-2
= EXIT CODE: 134
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 1017 RUNNING AT baba-2
= EXIT CODE: 6
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.10-32000-task33782"
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 2 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
vasp_gpu: malloc.c:4036: _int_malloc: Assertion `(unsigned long) (size) >= (unsigned long) (nb)' failed.
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
vasp_gpu 0000000005445D70 Unknown Unknown Unknown
libpthread-2.31.s 000014B78418A8C0 Unknown Unknown Unknown
libc-2.31.so 000014B7746E7527 __sched_yield Unknown Unknown
libmpi.so.12 000014B774F3C2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 000014B7750DE243 Unknown Unknown Unknown
libmpi.so.12 000014B774EEDF46 Unknown Unknown Unknown
libmpi.so.12 000014B774EF00BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 000014B775B6C42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.31.so 000014B77462029D __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************