Spurious output when running Siesta with i-PI

Bug #1786218 reported by Mariana Rossi
6
This bug affects 1 person
Affects Status Importance Assigned to Milestone
Siesta
Fix Released
Undecided
Unassigned
4.0
Fix Released
Medium
Nick Papior
4.1
Fix Released
Medium
Nick Papior

Bug Description

When running Siesta 4.1 in connection with i-PI, Siesta prints coordinates, forces, cells, etc. from every core in a parallel simulation. This generates incredibly huge outputs. The simple fix is to modify the following lines in routine iosockets.F90 to:

221 if (IOnode) then
222 print '(/,4a,/,(3f12.6))', myName,'cell (',trim(master_xunit),') =', cell
223 print '( 4a,/,(3f12.6))', myName,'coords (',trim(master_xunit),') =', xa
224 endif

312 if (IOnode) then
313 print '(/,a,f12.6)', myName// &
314 'energy ('//trim(master_eunit)//') =', e
315 print '( a,/,(3f12.6))', myName// &
316 'stress ('//trim(master_eunit)//'/'//trim(master_xunit)//'^3) =', s
317 print '( a,/,(3f12.6))', myName// &
318 'forces ('//trim(master_eunit)//'/'//trim(master_xunit)//') =', f
319 endif

This is a rather minor fix -- just makes the output easier and nicer to deal with.

Mariana

Tags: enhancement
Mariana Rossi (mahrossi)
description: updated
Revision history for this message
Nick Papior (nickpapior) wrote :

Dear Mariana,

Thanks! The fix has been submitted and will be part of the next 4.1 release.

Secondly, it will also be part of the 4.0.3 release.

Thanks for the bug-report!

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