I always compile Yambo on cineca sp6 with basically the same makefile that was used on that machine to
compile "yambo/3.2.2". Here is my compilation script:
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module purge
module load xl/10.1
module load netcdf/4.0.1--xl--10.1 fftw/3.2.2--xl--10.1 blacs/1.1--xl--10.1 lapack/3.2.1--xl--10.1 scalapack/1.8.0--xl--10.1
export CPP=cpp
export CC=xlc_r
export F77=xlf_r
export FC=xlf90_r
export FCFLAGS='-O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f'
export ESPRESSO_IOTK=/cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk
./configure --with-fftw=${FFTW_LIB} --with-netcdf-lib=${NETCDF_LIB} --with-netcdf-include=${NETCDF_INC} --with-blacs=${BLACS_LIB} --with-scalapack=${SCALAPACK_LIB} --with-p2y=4.0 --with-iotk=${ESPRESSO_IOTK} --build=powerpc-ibm
gmake yambo
gmake interfaces
gmake ypp
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ns.wf
ns.wf_fragments_1_1
ns.db1
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<---> == Writing DB1 ...
<---> == DB2 (wavefunctions) ...
<---> :: WF splitter Blocks/bands/block size(Mb): 2 500 227
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[RD./SAVE//ns.db1]------------------------------------------
Bands : 1000
K-points : 1
G-vectors [RL space]: 475489
Components [wavefunctions]: 59589
Symmetries [spatial+T-rev]: 48
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 56.00000
WF G-vectors : 59589
Max atoms/species : 16
No. of atom species : 2
- S/N 006556 ---------------------------- v.03.02.03 r.696 -
[RD./SAVE//ns.wf]-------------------------------------------
Bands in each block : 500
Blocks : 2
- S/N 006556 ---------------------------- v.03.02.03 r.696 -
[RD./SAVE//ndb.kindx]---------------------------------------
Polarization last K : 1
QP states : 1 1
X grid is uniform :yes
BS scattering :no
- S/N 006556 ---------------------------- v.03.02.03 r.696 -
[RD./SAVE//ndb.cutoff]--------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 1 1 1 1
CutOff Geometry :sphere xyz
Box sides length [au]: 0.000 0.000 0.000
Sphere/Cylinder radius [au]: 16.00000
Cylinder length [au]: 0.000000
RL components : 59589
RL components used in the sum : 119177
RIM corrections included :no
RIM RL components :0
RIM random points :0
- S/N 006556 ---------------------------- v.03.02.03 r.696 -
to run a BSE calculation):
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[ERROR] STOP signal received while in :[05] Bare local and non-local Exchange-Correlation
[ERROR][NetCDF] NetCDF: Variable not found
If needed, I can try to make inputs and databases with reduced number of bands, G-vectors.
Thanks,
Marton