VASP 6.1.0 GPU for neb

Vasp transition state theory tools

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shaoming
Posts: 3
Joined: Wed Dec 14, 2022 3:09 am

VASP 6.1.0 GPU for neb

Post by shaoming »

Dear developers,

I have successfully compiled vtstcode6.1 (at VTST-188 folder) with OpenACC version of VASP 6.1.0. However, I met a problem when I ran the vasp_std (mpirun -n 2 --allow-run-as-root /usr/local/vasp.6.1.0.vtst/bin/vasp_std) on a machine with 2 V100, which only one V100 was used, the Volatile GPU-Util of the other V100 is 0. Please see the Attachments.

Could someone help me please?

Best regrads,
Ming

INCAR:

Global Parameters
ISTART = 1 (Read existing wavefunction; if there)
ISPIN = 2 (Non-Spin polarised DFT)
#LORBIT = 11
# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = Auto (Projection operators: automatic)
ENCUT = 550 (Cut-off energy for plane wave basis set, in eV)
PREC = Normal (Precision level)
LWAVE = F (Write WAVECAR or not)
LCHARG = F (Write CHGCAR or not)

MAGMOM = 18*0.6 3*3.0 3*-3.0 3*3.0 3*-3.0 1*1.0
#NEDOS = 3001
#ADDGRID= .TRUE. (Increase grid; helps GGA convergence)
# LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not)
# LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT = (No. of electrons: charged cells; be careful)
# LPLANE = .TRUE. (Real space distribution; supercells)
#NPAR = 4 (Max is no. nodes; don't set for hybrids)
# Nwrite = 2 (Medium-level output)
# NGX = 500 (FFT grid mesh density for nice charge/potential plots)
# NGY = 500 (FFT grid mesh density for nice charge/potential plots)
# NGZ = 500 (FFT grid mesh density for nice charge/potential plots)

Electronic Relaxation
ISMEAR = 0 (Gaussian smearing; metals:1)
SIGMA = 0.05 (Smearing value in eV; metals:0.2)
NELM = 150 (Max electronic SCF steps)
NELMIN = 6 (Min electronic SCF steps)
EDIFF = 1E-06 (SCF energy convergence; in eV)
# GGA = PS (PBEsol exchange-correlation)

Ionic Relaxation
NSW = 200 (Max ionic steps)
IBRION = 3 (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF = 2 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -3E-02 (Ionic convergence; eV/AA)
POTIM = 0

###VTST###
IOPT = 1
ICHAIN = 0
LCLIMB = .TRUE.
IMAGES = 2
SPRING = -5
#ISYM = 0 (Symmetry: 0=none; 2=GGA; 3=hybrids)

IVDW = 11
ALGO = Fast

# DFT+U
LDAU = .TRUE. (Activate DFT+U)
LDATYPE= 2 (Dudarev; only U-J matters)
LDAUL = -1 2 -1 (Orbitals for each species)
LDAUU = 0 4 0 (U for each species)
LDAUJ = 0 0 0 (J for each species)
LMAXMIX= 4 (Mixing cut-off; 4-d, 6-f)
Attachments
Volatile GPU-Util
Volatile GPU-Util
截屏2022-12-19 10.53.59.png (443.01 KiB) Viewed 41701 times
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