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Insufficient workspace with scalapack #705

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dev-zero opened this issue Dec 16, 2021 · 0 comments
Open

Insufficient workspace with scalapack #705

dev-zero opened this issue Dec 16, 2021 · 0 comments

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@dev-zero
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Given the following input for SIRIUS (via CP2K):

&FORCE_EVAL
   &DFT
      &XC
         &XC_FUNCTIONAL
            &GGA_X_PBE
            &END
            &GGA_C_PBE
            &END
         &END XC_FUNCTIONAL
      &END XC
   &END DFT
   METHOD SIRIUS
   &PW_DFT
      &CONTROL
         VERBOSITY 2
         MPI_GRID_DIMS 2 2
         GEN_EVP_SOLVER_NAME scalapack
         STD_EVP_SOLVER_NAME scalapack
      &END CONTROL
      &ITERATIVE_SOLVER
         NUM_STEPS 20
      &END ITERATIVE_SOLVER
      &MIXER
         BETA 0.3
         TYPE ANDERSON
      &END MIXER
      &PARAMETERS
         ELECTRONIC_STRUCTURE_METHOD FULL_POTENTIAL_LAPWLO
         DENSITY_TOL 1e-6
         ENERGY_TOL 1e-6
         AW_CUTOFF 10.0
         PW_CUTOFF 30.0
         LMAX_APW 12
         LMAX_POT 12
         LMAX_RHO 12
         NGRIDK 7 7 2
         NUM_DFT_ITER 100
         NUM_MAG_DIMS 0
         SMEARING_WIDTH 0.0005
         USE_SYMMETRY .TRUE.
      &END PARAMETERS
   &END PW_DFT
   &SUBSYS
      &CELL
         A 2.46857         0.0             0.0
         B -1.234285       2.13784433      0.0
         C 5.41342259e-16  9.37632296e-16  8.84079
      &END CELL
      &KIND C
         ELEMENT C
         POTENTIAL UPF C.json
      &END KIND
      &TOPOLOGY
         COORD_FILE_FORMAT XYZ
         COORD_FILE_NAME aiida.coords.xyz
      &END TOPOLOGY
   &END SUBSYS
&END FORCE_EVAL
&GLOBAL
   PROJECT aiida
&END GLOBAL

I end up with this error:

=== Warning at line 1414 of file /tmp/software/spack-stage/spack-stage-sirius-7.3.0-ldk6trlgtprduyaw5ehxalinioahtrlq/spack-src/src/linalg/eigenproblem.hpp ===
pzhegvx returned 2


=== Warning at line 1405 of file /tmp/software/spack-stage/spack-stage-sirius-7.3.0-ldk6trlgtprduyaw5ehxalinioahtrlq/spack-src/src/linalg/eigenproblem.hpp ===
eigenvectors corresponding to one or more clusters of eigenvalues
could not be reorthogonalized because of insufficient workspace
number of eigenvalue clusters : 1
17 : 20



=== Warning at line 1414 of file /tmp/software/spack-stage/spack-stage-sirius-7.3.0-ldk6trlgtprduyaw5ehxalinioahtrlq/spack-src/src/linalg/eigenproblem.hpp ===
pzhegvx returned 2

SIRIUS: run-time error

... it works with both lapack and elpa2.

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