Spurious output when running Siesta with i-PI
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,
223 print '( 4a,/,(3f12.6))', myName,'coords (',trim(
224 endif
312 if (IOnode) then
313 print '(/,a,f12.6)', myName// &
314 'energy ('//trim(
315 print '( a,/,(3f12.6))', myName// &
316 'stress ('//trim(
317 print '( a,/,(3f12.6))', myName// &
318 'forces ('//trim(
319 endif
This is a rather minor fix -- just makes the output easier and nicer to deal with.
Mariana
description: | updated |
Changed in siesta: | |
status: | Fix Committed → Fix Released |
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!