# Test the parallelisation with one processor unoccupied (because nkpt=3) # To keep this behavior paral_kgb is set to 0 to avoid # automatic parallelisation to find a better choice... # Vary the number of setps between the first dataset and the second one. paral_kgb 0 istwfk 30*1 pawmixdg 1 ngfft 18 18 18 ngfftdg 36 36 36 occopt 7 tsmear 0.001 kptopt 0 kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 nkpt 3 ionmov 3 ntime 3 toldff 1.0d-7 tolmxf 1.0d-5 optcell 1 ecutsm 0.5 dilatmx 1.1 ixc 1 ecut 15. pawecutdg 50 diemac 12.0d0 enunit 2 ndtset 2 nstep1 7 nstep2 6 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 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 = t27_MPI4.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options= -easy #%% [extra_info] #%% keywords = PAW #%% authors = Unknown #%% description = #%% C-diamond, Bulk, 2 atoms, with PAW. #%% Test of ground state with different occs(7 and 0), #%% and also ionmov 2. Only with 4 procs. #%% test the automatic parallelisation when a processor is unoccupied. #%%