Bug in handling of init-spin block in parallel

Bug #1648053 reported by Alberto Garcia
6
This bug affects 1 person
Affects Status Importance Assigned to Milestone
Siesta
Fix Released
Low
Nick Papior
4.1
Fix Released
Low
Nick Papior

Bug Description

The attached example shows that assigning opposite spins to two atoms in the init-spin block
gives different "initial spin" values depending on the number of processors. The right answer (0.0)
is obtained with 1 processor, or when the (spin-polarizable) 4s orbitals of the two atoms involved are handled by the same processor.

(Run with 1, 2, 3, and 4 procs and look at the "blocksize". The number of orbitals on each Cu atom is 15).

(Bug exhibited by 4.1-630. Not by 4.0)

Compiler: gfortran-5.2.0 + openmpi-1.10.1 on Mac OSX 10.9; also gfortran-4.6.2 + openmpi-1.6.1 on linux

Revision history for this message
Alberto Garcia (albertog) wrote :
Nick Papior (nickpapior)
Changed in siesta:
assignee: nobody → Nick Papior (nickpapior)
importance: Undecided → Low
Revision history for this message
Nick Papior (nickpapior) wrote :

Fixed in r631.

Changed in siesta:
status: New → Fix Committed
milestone: none → 4.1-b3
Revision history for this message
Nick Papior (nickpapior) wrote :

Oh, and note that this was merely a problem when printing the initial spin-components. The spin-setup is correct.

Nick Papior (nickpapior)
Changed in siesta:
status: Fix Committed → Fix Released
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