Cmcm geometry failure after one energy calculation.

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I'm trying to optimize the bulk alpha-uranium unit cell in pspw. When I use the symmetry input Cmcm, after one step I get the error
sym_geom_project: sym_center_map is inconsistent with requested accuracy        1
------------------------------------------------------------------------
 current input line :
    0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
(rank:31 hostname:ember-cmp1 pid:144153):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 31:: Invalid argument

My input file follows. The build is NCSA-supplied. Does anyone have an idea why the geometry (or whatever it is) makes it choke?
title "Alpha-uranium 4 atom cubic cell - geometry and unit cell optimization"
echo

permanent_dir .
scratch_dir   .

start uranium
memory 1500 mb

geometry        nocenter        noautosym       noautoz print
        system  crystal
                lat_a   2.83600 #Barret, Mueller, Hitterman (1963)
                lat_b   5.86700
                lat_c   4.93600
                alpha   90.0d0
                beta    90.0d0
                gamma   90.0d0
        end
        symmetry Cmcm
        U       0.00000 0.00000 0.00000
end

nwpw
  simulation_cell
    ngrid 32 32 32
  end
  mult 0
  monkhorst-pack 7 7 7
  ewald_rcut 3.0
  ewald_ncut 8
  xc pbe96
  cutoff 90.0
  mapping 2
end

driver
  clear
  maxiter 500
end

set nwpw:kbpp_ray       .true.  # turn on pseudopotential filtering
set nwpw:kbpp_filter    .true.
set nwpw:minimizer      2       # Grassman LMBFGS minimizer (faster, but doesn't always work)
set nwpw:cif_filename   uranium.opt  # create a CIF file containing optimization history

set includestress       .true.  # optimize the unit cell
set includelattice      .true.

task band optimize ignore

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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This also works for me. It looks like NCSA didn't compile nwchem correctly. I don't have have an ncsa account. Probably the best thing to do is have NCSA contact us directly, or you might consider compiling the code yourself.


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