Describe the bug
I compiled most current xtb commit on my machine:
OS: EndeavourOS Linux x86_64
Host: OptiPlex Micro Plus 7020
Kernel: 6.18.5-arch1-1
CPU: Intel i7-14700 (28) @ 5.300GHz
GPU: Intel Raptor Lake-S GT1 [UHD Graphics 770]
Memory: 31772MiB
using conda environment set up using GNU-12 compilers. Confirmed also on other machines with the same compilers and build command. I didn't manage to compile it using Intel compilers.
Running a geometry optimization on any molecule (xyz or coord input) yields broken/scrambled element symbol outputs in every file.
To Reproduce
Steps to reproduce the behaviour:
- Setup using meson 1.7.1 / gcc 12.4.0 and
meson setup build --buildtype release -Dfortran_link_args="-fopenmp"
ninja -C build install or cd build && ninja and use the built xtb binary from that dir.
- Run
xtb <input file> --opt on any input file, e.g. H2O:
$coord
0.00000000000000 0.00000000034546 0.18900383618455 O
0.00000000000000 1.45674735348811 -0.88650486059828 H
-0.00000000000000 -1.45674735383357 -0.88650486086986 H
$end
Result e.g. in xtbopt.coord:
$coord
-0.00000000000000 0.00000000008855 0.18914784510570 O
0.00000000000000 1.45945746165159 -0.88657686515346 `
0.00000000000000 -1.45945746174015 -0.88657686523582 �n~!
$end
Same also e.g. in xtbtopo.mol.
Expected behaviour
Element symbols should be human readable.
Describe the bug
I compiled most current xtb commit on my machine:
OS: EndeavourOS Linux x86_64
Host: OptiPlex Micro Plus 7020
Kernel: 6.18.5-arch1-1
CPU: Intel i7-14700 (28) @ 5.300GHz
GPU: Intel Raptor Lake-S GT1 [UHD Graphics 770]
Memory: 31772MiB
using conda environment set up using GNU-12 compilers. Confirmed also on other machines with the same compilers and build command. I didn't manage to compile it using Intel compilers.
Running a geometry optimization on any molecule (xyz or coord input) yields broken/scrambled element symbol outputs in every file.
To Reproduce
Steps to reproduce the behaviour:
meson setup build --buildtype release -Dfortran_link_args="-fopenmp"ninja -C build installorcd build && ninjaand use the built xtb binary from that dir.xtb <input file> --opton any input file, e.g. H2O:Result e.g. in xtbopt.coord:
Same also e.g. in xtbtopo.mol.
Expected behaviour
Element symbols should be human readable.