mirror of https://github.com/abinit/abinit.git
61 lines
1.1 KiB
Plaintext
61 lines
1.1 KiB
Plaintext
paral_kgb 1
|
|
use_slk 1
|
|
bandpp 2
|
|
istwfk 2
|
|
npband 2 np_spkpt 1 npfft 2
|
|
|
|
# To test the different FFT libraries
|
|
#fftalg 312
|
|
#fftalg 401
|
|
#fftalg 402
|
|
|
|
|
|
ngfft 18 18 18
|
|
ngfftdg 36 36 36
|
|
mem_test 0
|
|
|
|
occopt 1
|
|
kptopt 0
|
|
nkpt 1 toldfe 1.0d-10
|
|
|
|
# Do not write WFK and DEN files
|
|
prtwf 0
|
|
prtden 0
|
|
|
|
ecut 15. pawecutdg 50
|
|
diemac 12.0d0 enunit 2
|
|
nstep 5
|
|
acell 3*7.0
|
|
rprim 0.0 0.5 0.5
|
|
0.5 0.0 0.5
|
|
0.5 0.5 0.0
|
|
xred 0.0 0.0 0.0
|
|
0.22 0.22 0.22
|
|
chksymtnons 0
|
|
znucl 6
|
|
nband 12 occ 4*2 8*0
|
|
ntypat 1 typat 1 1 natom 2
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "6c_lda.paw"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% exec_args = --timelimit 1:20:00
|
|
#%% [files]
|
|
#%% [paral_info]
|
|
#%% nprocs_to_test = 4
|
|
#%% max_nprocs = 4
|
|
#%% [NCPU_4]
|
|
#%% files_to_test = t29_MPI4.abo, tolnlines= 35, tolabs= 1.1e-5, tolrel= 2.0e-2
|
|
#%% [extra_info]
|
|
#%% keywords = PAW
|
|
#%% authors = M. Giantomassi
|
|
#%% description =
|
|
#%% C-diamond, Bulk, 2 atoms, paral_kgb, with PAW.
|
|
#%% Test MPI-FFT with 2 processors, istwfk=2 and bandpp 2
|
|
#%% topics = parallelism
|
|
#%%<END TEST_INFO>
|