| 2018-08-09 10:28:02 |
Mariana Rossi |
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 iosocket.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 |
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 |
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