Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 3 types and 243 ions
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 CUDA streams...
creating 32 CUFFT plans with grid size 80 x 72 x 72...
creating 32 CUFFT plans with grid size 80 x 72 x 72...
creating 32 CUFFT plans with grid size 80 x 72 x 72...
creating 32 CUFFT plans with grid size 80 x 72 x 72...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.886164556153E+04 0.88616E+04 -0.60387E+05 6240 0.127E+03
DAV: 2 -0.551984754072E+03 -0.94136E+04 -0.92459E+04 7256 0.336E+02
DAV: 3 -0.118867673065E+04 -0.63669E+03 -0.63387E+03 7232 0.953E+01
DAV: 4 -0.120005747032E+04 -0.11381E+02 -0.11350E+02 7336 0.132E+01
DAV: 5 -0.120032728481E+04 -0.26981E+00 -0.26946E+00 7200 0.188E+00 0.137E+02
DAV: 6 -0.102230449840E+04 0.17802E+03 -0.90746E+02 7040 0.337E+01 0.672E+01
DAV: 7 -0.103274964011E+04 -0.10445E+02 -0.89732E+01 8112 0.106E+01 0.278E+01
DAV: 8 -0.103161340958E+04 0.11362E+01 -0.16944E+01 8096 0.629E+00 0.155E+01
DAV: 9 -0.103179682424E+04 -0.18341E+00 -0.26884E+01 7448 0.305E+00 0.103E+01
DAV: 10 -0.103231021279E+04 -0.51339E+00 -0.29461E+01 7808 0.236E+00 0.103E+01
DAV: 11 -0.103077854428E+04 0.15317E+01 -0.60565E-01 7496 0.111E+00 0.677E+00
DAV: 12 -0.103176768849E+04 -0.98914E+00 -0.14299E+01 8328 0.130E+00 0.792E+00
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.42-32000-task00086"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.1.1/Linux-x86_64:$LD_LIBRARY_PATH"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 4 "/home/user/MD/TaskServer/Tools/vasp-gpu6.1.1/Linux-x86_64/vasp_gpu"
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 8, file /home/user/MD/TaskServer/Tasks/172.16.0.42-32000-task00086/OUTCAR
Image PC Routine Line Source
vasp_gpu 00000000053905E9 Unknown Unknown Unknown
vasp_gpu 00000000053AC92F Unknown Unknown Unknown
vasp_gpu 00000000017A1890 Unknown Unknown Unknown
vasp_gpu 0000000000EF62EE Unknown Unknown Unknown
vasp_gpu 0000000001760404 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F73AED6D725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************