Comments (8)
alfC
commented on May 23, 2024
Is the total charge (normalization) also exploding? This reminds me of the
unresolved (?) bug in which Norm is not preserved in a ground state
calculation.
…On Jun 29, 2017 00:57, "Jane Herriman" ***@***.***> wrote:
Calculated energies seem to explode ( grows exponentially) whenever the
number of threads per task is greater than 1, at least on cab. Setting
OMP_NUM_THREADS to 1 via export OMP_NUM_THREADS=1 avoids the issue.
The input script we were using was:
set ecut 45
set cell 15.0 0.0 0.0 0.0 15.0 0.0 0.0 0.0 15.0
species H H_HSCV_PBE-1.0.xml
atom H1 H 1.508729 0.441434 0.259102
set force_complex_wf ON
set xc PBE
set ecutprec 8.0
randomize_wf
run 0 500
quit
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xorJane
commented on May 23, 2024
Yes, the norm is also exploding!
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alfC
commented on May 23, 2024
The good new is that you found the fix for old bug: don't use threads. :)
…On Thu, Jun 29, 2017 at 1:16 AM, Jane Herriman ***@***.***> wrote:
Yes, the norm is also exploding!
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alfC
commented on May 23, 2024
More seriously, I think the problem is the routine that orthonormalizes the
wavefunctions, and the explosion of the energy (or eigenvalues) is a side
effect.
On Thu, Jun 29, 2017 at 1:18 AM, Alfredo Correa <[email protected]>
wrote:
… The good new is that you found the fix for old bug: don't use threads. :)
On Thu, Jun 29, 2017 at 1:16 AM, Jane Herriman ***@***.***>
wrote:
> Yes, the norm is also exploding!
>
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draeger1
commented on May 23, 2024
Are you building the code from source? If so, what are your configuration / link options? If not, which executable are you using? My guess is this is due to the wrong libraries being used at link time.
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xorJane
commented on May 23, 2024
Yep, I'm building the code from source! The configuration script I'm using on cab is
export LIBDIR=$HOME/Qball/lib/surface-libs
export LIBS_BLAS="-L/usr/local/tools/mkl-10.3.1/lib -lmkl_core -lmkl_intel_thread -lmkl_intel_lp64 -lifcore"
export LIBS_BLACS="/usr/local/tools/mkl-10.3.1/lib/libmkl_blacs_intelmpi_lp64.a"
export LIBS_SCALAPACK=$LIBDIR/libscalapack.a
export CXX=/usr/local/bin/mpiicpc
export CC=/usr/local/bin/mpiicc
export CXXFLAGS=" -g -openmp -O3"
export CFLAGS=" -g -openmp -O3"
export LIBS=-lcurl
../../configure --prefix=$HOME --with-xerces-prefix=$HOME/Qball/
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draeger1
commented on May 23, 2024
I'm guessing there's a mismatch between libscalapack.a and the MKL Blacs library. Try removing the LIBS_BLACS variable (or setting it to nothing) and seeing if that resolves the problem. If that doesn't work, we should probably try building ScaLAPACK from source on cab and linking to that.
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xorJane
commented on May 23, 2024
Thanks for the idea! Unfortunately commenting out the LIBS_BLACS variable didn't resolve the issue, so rebuilding ScaLAPACK might be something to try next.
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