paral_kgb 1 use_slk 1 bandpp 2 istwfk 2 npband 2 npkpt 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" #%% #%% [setup] #%% executable = abinit #%% exclude_builders = abiref_gnu_9.2_openmpi #%% exec_args = --timelimit 1:20:00 #%% [files] #%% [paral_info] #%% nprocs_to_test = 4 #%% max_nprocs = 4 #%% [NCPU_4] #%% files_to_test = t29_MPI4.out, 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 #%%