mirror of https://github.com/abinit/abinit.git
124 lines
2.9 KiB
Plaintext
124 lines
2.9 KiB
Plaintext
# Exercise IO routines in parallel with different combination
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# of parameters in the GS eigensolvers
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# similar to t26.in but with NC pseudopotentials
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#use_slk 1
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#iomode 1
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ngfft 24 24 24
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getwfk -1
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paral_kgb 1
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# Test the prt* variables used in outscf.
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prtden 1
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prtpot 1
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prtgeo 1
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#prtdos 1
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#prtstm 1
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prt1dm 1
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prtvha 1
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prtvhxc 1
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prtvxc 1
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prtnabla 1
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prtvpsp 1
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prtvclmb 1
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#prtkden 1
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#prtelf 1
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#prtgden 1
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#prtlden 1
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ndtset 6
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bandpp 1
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# Dataset 1
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# Output the GS WFK with MPI-FFT.
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npband1 1 np_spkpt1 2 npfft1 2
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prtdos1 3
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# Dataset 2
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# Read the previous GS WFK. Use MPI-FFT but with different number of procs
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npband2 1 np_spkpt2 1 npfft2 4
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prtdos2 3
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# Dataset 3
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# Read the previous GS WFK in band-only mode.
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npband3 4 np_spkpt3 1 npfft3 1
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# Dataset 4
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# Read the previous DEN file in band-fft mode
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getwfk4 0
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getden4 -1
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npband4 2 np_spkpt4 1 npfft4 2
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nstep4 11
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# Dataset 5
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# Read previous WFK file with the simple band-by-band CG solver.
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paral_kgb5 0
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iomode5 0 # CG with MPI-IO is buggy!
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nstep5 1 # Only one step, as WFK are read from previous dataset.
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# Dataset 6
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# Read previous WFK file and DEN file with interpolation of rhor(r)
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ngfft6 32 32 32
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getden6 -1
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npband6 1 np_spkpt6 1 npfft6 4
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getwfk6 1
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# SCF parameters
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ecut 25.
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nband 12
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diemac 12.0d0
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occopt 7
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tsmear 0.001
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kptrlatt 4 0 0 0 4 0 0 0 4
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nshiftk 4
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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
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tolwfr 1d-20
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# Added in v9.11:
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tolwfr_diago 1d-30
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# Default of tolwfr_diago is tolwfr (or, for LOBPCG only, 1d-20 if tolwfr is not defined)
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# To reproduce old behaviour : set stringent value of tolwfr_diago
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# Unit cell
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acell 3*7.0
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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xred 0.0 0.0 0.0
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0.25 0.25 0.25
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znucl 6
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ntypat 1
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typat 1 1
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natom 2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "C.psp8"
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# This test was disabled on abiref_gnu_9.2_openmpi, because a problem with SIGFPE is triggered inside the MPI layer (MPI_ALLREDUCE) when input arrays are not initialized with zeros.
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# MPI_SUM may overflow depending on the (random) memory chunks returned by C malloc. See several Gitlab comments from Matteo about this problem.
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 4
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#%% max_nprocs = 4
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#%% [NCPU_4]
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#%% files_to_test=
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#%% t27_MPI4.abo, tolnlines=11, tolabs=2.0e-7, tolrel=1.0;
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#%% t27_MPI4o_DS1_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous;
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#%% t27_MPI4o_DS2_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous;
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#%% [extra_info]
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#%% keywords = NC, PSP8
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#%% authors = M. Giantomassi
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#%% description =
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#%% C-diamond, Bulk, 2 atoms, with NC pseudo generated with oncvps-3.2.3.
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#%% Test the IO routines with paral_kgb in [1, 0] and different combinations
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#%% of parameters (npfft, npband, np_spkpt).
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#%% Test also prtdos (PJDOS) in parallel with MPI-FFT.
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#%% Similar to t26.in
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#%%<END TEST_INFO>
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