I keep receiving the same error
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Writing File ./conv_k//ndb.BS_Q1_CPU_0; Variable BSE_RESONANT; NetCDF: HDF error
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OMP_NUM_THREADS=64
Thanks,
Miles
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Writing File ./conv_k//ndb.BS_Q1_CPU_0; Variable BSE_RESONANT; NetCDF: HDF error
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OMP_NUM_THREADS=64
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--disable-hdf5-par-io
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--enable-hdf5-par-io
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./configure --enable-open-mp --with-libxc-libdir=/opt/apps/libxc-5.2.3_intel-2021.7.1/lib/ --with-libxc-includedir=/opt/apps/libxc-5.2.3_intel-2021.7.1/include/ --with-hdf5-libdir=/opt/apps/hdf5-1.12.2_intel-2021.7.1/lib/ --with-hdf5-includedir=/opt/apps/hdf5-1.12.2_intel-2021.7.1/include/
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./configure --enable-open-mp --with-libxc-libdir=/opt/apps/libxc-5.2.3_intel-2021.7.1/lib/ --with-libxc-includedir=/opt/apps/libxc-5.2.3_intel-2021.7.1/include/
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config/report
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OMP_NUM_THREADS=16
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srun -n 4 yambo -F 888.in -J conv_k
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#
# - I/O -
#
# [-]: Parallel I/O
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#
# - I/O -
#
# [X]: Parallel I/O
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DBsIOoff="BS"
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--enable-slepc-linalg
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--enable-par-linalg
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./configure --enable-open-mp --with-libxc-libdir=/opt/apps/libxc-5.2.3_intel-2021.7.1/lib/ --with-libxc-includedir=/opt/apps/libxc-5.2.3_intel-2021.7.1/include/ --enabl
e-hdf5-par-io --enable-slepc-linalg
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# - I/O -
#
# [-]: Parallel I/O
# [C]: HDF5
# [C]: NETCDF Large Files Support enabled, Version 4
# [-]: Parallel NETCDF
# [-]: Parallel HDF5
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DBsIOoff="BS"
NoDiagSC
em1s # [R][Xs] Statically Screened Interaction
optics # [R] Linear Response optical properties
bss # [R] BSE solver
bse # [R][BSE] Bethe Salpeter Equation.
dipoles # [R] Oscillator strenghts (or dipoles)
FFTGvecs= 18997 RL # [FFT] Plane-waves
DIP_Threads=0 # [OPENMP/X] Number of threads for dipoles
X_Threads=0 # [OPENMP/X] Number of threads for response functions
K_Threads=0 # [OPENMP/BSK] Number of threads for response functions
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
BSEmod= "resonant" # [BSE] resonant/retarded/coupling
BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
BSSmod= "h" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft
BSENGexx= 18997 RL # [BSK] Exchange components
BSENGBlk= 217 RL # [BSK] Screened interaction block size [if -1 uses all the G-vectors of W(q,G,Gp)]
#WehCpl # [BSK] eh interaction included also in coupling
BSEprop= "abs" # [BSS] Can be any among abs/jdos/kerr/magn/dich/photolum/esrt
BSEdips= "none" # [BSS] Can be "trace/none" or "xy/xz/yz" to define off-diagonal rotation plane
% BSEQptR
1 | 1 | # [BSK] Transferred momenta range
%
% BSEBands
75 | 90 | # [BSK] Bands range
%
% BEnRange
0.00000 | 2.00000 | eV # [BSS] Energy range
%
% BDmRange
0.0100000 | 0.0100000 | eV # [BSS] Damping range
%
BEnSteps= 200 # [BSS] Energy steps
% BLongDir
0.000000 | 1.000000 | 1.000000 | # [BSS] [cc] Electric Field
%
BSHayTrs=-0.020000 # [BSS] Relative [o/o] Haydock threshold. Strict(>0)/Average(<0)
% BndsRnXs
1 | 200 | # [Xs] Polarization function bands
%
NGsBlkXs= 217 RL # [Xs] Response block size
% LongDrXs
1.000000 | 1.000000 | 1.000000 | # [Xs] [cc] Electric Field
%
XTermKind= "none" # [X] X terminator ("none","BG" Bruneval-Gonze)
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--with-extlibs-path="/home/milesj/nips3_yambo_converge/YAMBO/yambo-libs"