#Test the triple parallelisation. #We cannot check the distribution npband*npfft*npkpt=2*2*2=8 processors, #this number being not allowed in the test procedure. #Here, we only test the parallelisation over bands and spins: #npband*npfft*npkpt=2*1*2=4 processors. #In addition, we also test here various features of bandfft-kpt parallelisation #In particular, the bandpp, istwfk=2 and wfoptalg=14 variables. bandpp 2 istwfk 2 npband 2 npkpt 2 npfft 1 ngfft 18 18 18 ngfftdg 36 36 36 occopt 1 kptopt 0 nkpt 1 toldfe 1.0d-10 nsppol 2 spinmagntarget 0.0d0 ixc 1 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 znucl 6 nband 12 occ 4*2 8*0 ntypat 1 typat 1 1 natom 2 paral_kgb 1 fftalg 401 # XG20160213 Although this is announced to be the default with paral_kgb 1 , # removing this line leads to problems with the automatic tests. To be clarified. See KNOWN_PROBLEM 802.1 pp_dirpath "$ABI_PSPDIR" pseudos "6c_lda.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 4 #%% max_nprocs = 4 #%% [NCPU_4] #%% files_to_test = t25_MPI4.out, tolnlines= 33, tolabs= 7.0e-6, tolrel= 2.0e-2 #%% [extra_info] #%% keywords = PAW #%% authors = Unknown #%% description = #%% C-diamond, Bulk, 2 atoms, paral_kgb, with PAW. #%% Test the triple parallelisation. #%% We cannot check the distribution npband*npfft*npkpt=2*2*2=8 processors, #%% this number being not allowed in the test procedure. #%% Here, we only test the parallelisation over bands and spins: #%% npband*npfft*npkpt=2*1*2=4 processors. #%% In addition, we also test here various features of bandfft-kpt parallelisation #%% In particular, the bandpp, istwfk=2 and wfoptalg=14 variables. #%%