Date: Mon, 27 Mar 2023 08:07:21 -0400
Hi All,
As we all know, Fortran has the default standard input unit 5 and standard output unit 6. The same unit numbers are assigned to mdin and mdout in file_io_dat.F90. It works fine in most cases, but we encountered problems when running AMBER on the Frontera supercomputer of TACC, where an I/O file cannot use standard output/input unit number 5/6.
Hence, I tried to change the default mdin/mdout unit numbers in file_io_dat.F90 to 105 and 106, but this modification caused many failures in test cases. The reason is that the numbers 5 and 6 are hard-coded for mdin/mdout in many places. While I modified some of them where I know it should be safe to change 5 to mdin and 6 to mdout, there are still many places where I feel not confident to make any changes, especially hard-coded Fortran interfaces.
I think we may need to get a consensus on whether we should make such a change "globally" or not. If yes, everyone should go through their parts and make the necessary corrections. I created the "lbsr_fortran_mdinmdout_fix" for this purpose.
Please share your comments/opinions on the developer mailing list.
Best,
Taisung
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