# Exercise IO routines in parallel with different combination # of parameters in the GS eigensolvers. ngfft 24 24 24 ngfftdg 36 36 36 getwfk -1 paral_kgb 1 pw_unbal_thresh 10 # Activate load balancing procedure # Test the prt* variables used in outscf. prtden 1 prtpot 1 prtgeo 1 #prtstm 1 prt1dm 1 prtvha 1 prtvhxc 1 prtvxc 1 prtnabla 1 #prtefg 1 prtvpsp 1 prtvclmb 1 prtfc 1 #prtkden 1 #prtelf 1 #prtgden 1 #prtlden 1 natsph 1 iatsph 2 ndtset 5 # Dataset 1 # Output the GS WFK with MPI-FFT. npband1 1 npkpt1 2 npfft1 2 prtdos1 3 # Dataset 2 # Read the previous GS WFK. Use MPI-FFT but with different number of procs npband2 1 npkpt2 1 npfft2 4 prtdos2 3 # Dataset 3 # Read the previous GS WFK in band-only mode. npband3 4 npkpt3 1 npfft3 1 # Dataset 4 # Read the previous DEN file in band-fft mode getwfk4 0 getden4 -1 npband4 2 npkpt4 1 npfft4 2 nstep4 5 # Improves the portability of the test # Dataset 5 # Read previous WFK file with the simple band-by-band CG solver. paral_kgb5 0 iomode5 0 # CG with MPI-IO is buggy! prtdos5 3 # SCF parameters ecut 15. nband 12 pawecutdg 50 diemac 12.0d0 occopt 7 tsmear 0.001 kptrlatt 4 0 0 0 4 0 0 0 4 nshiftk 4 shiftk 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2 tolwfr 1d-20 # Unit cell 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 0.25 0.25 0.25 znucl 6 ntypat 1 typat 1 1 natom 2 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% exclude_builders = ubu_intel_13.1_openmpi #%% [files] #%% psp_files = 6c_lda.paw #%% [paral_info] #%% nprocs_to_test = 4 #%% max_nprocs = 4 #%% [NCPU_4] #%% files_to_test=t26_MPI4.out, tolnlines=11, tolabs=2.0e-7, tolrel=1.0; #%% t26_MPI4o_DS1_DOS_AT0002, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous; #%% t26_MPI4o_DS2_DOS_AT0002, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous; #%% t26_MPI4o_DS5_DOS_AT0002, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous; #%% [extra_info] #%% keywords = PAW #%% authors = M. Giantomassi #%% description = #%% C-diamond, Bulk, 2 atoms, with PAW. #%% Test the IO routines with paral_kgb in [1, 0] and different combinations #%% of parameters (npfft, npband, npkpt). #%% Test the plane wave load balancing procedure (pw_unbal_thresh). #%% Test also the computation of PJDOS. #%%