Hi Colleagues,
I am trying to build XTB in Amber 24. My system is Rocky linux 9.4 and I have downgrad cmake to version 3.26.0 according to the manual.
When I tried the latest XTB version 6.7.1 and 6.7.0, I got errors like this:
make -C _build
[ 62%] Building Fortran object CMakeFiles/xtb-object.dir/src/ptb/ncoord.F90.o
[ 62%] Building Fortran object CMakeFiles/xtb-object.dir/src/ptb/twostepscf.F90.o
/data1/xtb/xtb-6.7.0/src/ptb/twostepscf.F90:674:27:
674 | call solver%solve(wfn%coeff(:, :, 1), ints%overlap, wfn%emo(:, 1), error)
| 1
Error: ¡®solve¡¯ at (1) is not a member of the ¡®solver_type¡¯ structure
/data1/xtb/xtb-6.7.0/src/ptb/twostepscf.F90:682:26:
682 | & wfn%homo(spin), focc, e_fermi)
| 1
Error: ¡®homo¡¯ at (1) is not a member of the ¡®wavefunction_type¡¯ structure; did you mean ¡®emo¡¯?
/data1/xtb/xtb-6.7.0/src/ptb/twostepscf.F90:692:30:
Compilation of older XTB version like 6.6.0 succeeded, but the file "${XTBHOME}/include/xtb_xtb_calculator.mod" is missing, and the following rebuilding of Amber failed (cannot find xtb library).
Would anyone help me? Thank you so much.
Chunsheng
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Received on Wed Jun 25 2025 - 20:30:02 PDT
