标题: GPU版本的VASP如何算CINEB呢 [打印本页] 作者Author: ddddnight 时间: 2024-5-4 11:41 标题: GPU版本的VASP如何算CINEB呢 GPU版本的VASP只能单线程运行，想用GPU版本的VASP算CINEB，每次只能优化01文件夹里面的POSCAR，优化结束之后就结束了，请问如何进行GPU版本的VASP如何CINEB的计算呢
(base) [tg@tg TS]$ mpirun -np 1 vasp
running 1 mpi-ranks, on 1 nodes
each image running on 1 cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 groups
using from now: 01/INCAR
OpenACC runtime initialized ... 1 GPUs detected
vasp.6.4.2 20Jul23 (build Apr 21 2024 18:57:01) complex
POSCAR found type information on POSCAR CuC H Cl
01/POSCAR found : 4 types and 164 ions
scaLAPACK will be used selectively (only on CPU)
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
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LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR CuC H Cl
00/POSCAR found : 4 types and 164 ions
POSCAR found type information on POSCAR CuC H Cl
13/POSCAR found : 4 types and 164 ions
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.595332772825E+03 -0.59533E+03 -0.49363E-06 5152 0.238E-02 0.163E-02
RMM: 2 -0.595332773324E+03 -0.49919E-06 -0.15104E-05 4488 0.105E-02 0.182E-02
RMM: 3 -0.595332771557E+03 0.17669E-05 -0.61705E-06 4291 0.672E-03 0.145E-02
RMM: 4 -0.595332771661E+03 -0.10326E-06 -0.95492E-07 4174 0.166E-03
1 F= -.59533277E+03 E0= -.59528551E+03 d E =-.595333E+03
quench: g(F)= 0.000E+00 g(S)= 0.000E+00 dE (1.order)= 0.000E+00
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
FORTRAN STOP
INCAR的内容：
System = Cu001PVCs
IMAGES=12
ICHAIN=0
POTIM=0
IOPT=1
LCLIMB = .TRUE.
SPRING = -5