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Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
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Tinker-OpenMM Type Error #106

Closed emleddin closed 2 years ago

emleddin commented 2 years ago

Hello!

When trying to compile Tinker-OpenMM from the latest commit (b6a7ccc) and OpenMM 7.5.0, I ran into the following error:

gfortran -c -Ofast -msse3 -fopenmp ommdata.f -o ommdata.o
ommdata.f:169:49:

  169 |      &                      w4scale,w5scale,udiag,polprt,dpequal,
      |                                                 1
Error: Symbol ‘udiag’ at (1) has no IMPLICIT type; did you mean ‘udir’?
make: *** [Makefile:736: ommdata.o] Error 1

I was able to get past this error by changing all instances of udiag in ommstuf.cpp and ommdata.f to uaccel (to match the polpot module). I'm not exactly sure if this is specific to my own system, which is why I'm raising the issue.

I also noticed that the openmm/Makefile header specifies to use make install to put the executables in the bin, but the rule is actually rename.

Compilation Details:

jayponder commented 2 years ago

We are sorry, but as of right now Tinker-OpenMM is not supported. Please see the notice posted on the main page at https://github.com/TinkerTools/tinker-openmm/. We may try to get Tinker-OpenMM working again with current OpenMM in the future, but there is no firm timetable for doing this. The AMOEBA force field should work correctly in current OpenMM via the standard OpenMM interfaces.

If you wish to use Tinker-style files and setup, or the AMOEBA and related force fields on GPUs, you can also use the Tinker9 or Tinker-HP codes that are available from the https://github.com/TinkerTools/ site.