Could use some flush statements with gfortran
Posted: Tue Mar 31, 2015 12:52 pm
If I compile with the GNU compiler, then the 'out' file is not updated after each iteration when performing a scf calculation. After the printing of
it prints nothing else until the calculation has finished. I can still use the log file, which is constantly updated, for checking the progress, but it would be more convenient to use the 'out' file. This is in contrast to the Intel compiler, which allows me to see information such as
as the calculation is running. One way to fix this would be
but perhaps the devs know of a better solution (I'm not so familiar with the code).
Code: Select all
chkinp: Checking input parameters for consistency.it prints nothing else until the calculation has finished. I can still use the log file, which is constantly updated, for checking the progress, but it would be more convenient to use the 'out' file. This is in contrast to the Intel compiler, which allows me to see information such as
Code: Select all
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -230.11851422961 -2.301E+02 1.733E-01 8.238E+03
ETOT 2 -230.26281844625 -1.443E-01 1.458E-03 7.966E+03
...as the calculation is running. One way to fix this would be
Code: Select all
--- 67_common/scprqt.F90.bak 2015-03-27 14:34:38.365438943 +0200
+++ 67_common/scprqt.F90 2015-03-27 14:34:41.768772175 +0200
@@ -754,6 +754,8 @@
end if
end if
+ call flush()
+
DBG_EXIT("COLL")
contains but perhaps the devs know of a better solution (I'm not so familiar with the code).