Closed Crivella closed 5 months ago
Thank you Davide, this library is a bit of a pain to compile, however but you do not need it unless you want to use the TDPH code (fitting for constants to molecular dynamics). I'll try to fix it in a permanent way cheers
@paulatz it seems that the current issue is only missing files or incorrect path in CMakeLists.txt. Could you fix that?
Thank you Ye Luo, there is problem is deep in the minpack code, which requires some "fortran passing function pointer to c back to fortran" which I have only managed to make it work with intel fortran. Note that it is a good reason to keep cmakelist ou of date, but I have been dragging my feet trying to decide how to ship a code that compiles reliably. cheers
Thank you Ye Luo, there is problem is deep in the minpack code, which requires some "fortran passing function pointer to c back to fortran" which I have only managed to make it work with intel fortran. Note that it is a good reason to keep cmakelist ou of date, but I have been dragging my feet trying to decide how to ship a code that compiles reliably. cheers
Is this a linking issue or failure at run? So far I have no issue compiling with GNU but I assume d3q/minpack/distributed
is not activated in CMake.
It's only activated if you compile with scalapack support, it used to not compile at all with my version of gfortran. Apart from that, the d3q version which I have uploaded a few minutes ago seems to compile with both make and cmake
It's only activated if you compile with scalapack support, it used to not compile at all with my version of gfortran. Apart from that, the d3q version which I have uploaded a few minutes ago seems to compile with both make and cmake
I see. We don't activate scalapack in D3Q when building inside QE. Due to the removal of a function in upstream QE, need a last minute change https://github.com/anharmonic/d3q/pull/16
Curious, what version of gfortran were you using?
I'm not sure, the one that came with Ubuntu 20.04 I guess, which is 11. There is no need to do last minute changes, as the specific parallel features are only use in a very specific code which not even completely documented yet. I'm adding an if() in CmakeList to use the correct library depending on the scalapack activation, but I get some error about plmdif_c0 not being available (both the subroutine and its USE are included in ifdef __SCALAPACK, should be ok)
I'm not sure, the one that came with Ubuntu 20.04 I guess, which is 11. There is no need to do last minute changes, as the specific parallel features are only use in a very specific code which not even completely documented yet. I'm adding an if() in CmakeList to use the correct library depending on the scalapack activation, but I get some error about plmdif_c0 not being available (both the subroutine and its USE are included in ifdef __SCALAPACK, should be ok)
I see. The distributed case can be dealt with later. I was referring to the removal of remove_stack_limit
calls in #16 as the last minute change.
Ok, no problem than. As long as SCALAPACK is not used it should be fine, and I have removed TDPH from default compilation, which should prevent these errors
I was trying to compile d3q via the QE cmake, first problem for which i will open an issue on the QE repo is that they are pointing to a very old commit where function definitions were different.
After manually updating the commit to pull the latest one I encountered a second problem:
I had to manually edit the
CMakeLists.txt
file by addingminpack/
in front of the sources at lapackified/chkder.cNot sure if there is a better way/flag that will already resolve this or if this should be fixed