Comments (5)
susilehtola
commented on June 7, 2024
3
Once the code builds with GCC and Gfortran, xtb can be included with linux distributions.
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awvwgk
commented on June 7, 2024
2
With #10 merged there are only two ISO-C interfaces offending to GCC and the ICE which stops using xtb with GCC.
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awvwgk
commented on June 7, 2024
We are currently using a few Intel specific compiler extensions (which one in principle can get rid of, see #10), but the last time I tried, I run into an ICE with GCC8/GCC9 which I couldn't figure out.
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susilehtola
commented on June 7, 2024
Did you file a ticket about the ICEs?
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awvwgk
commented on June 7, 2024
I was not able to track it down by now, so no.
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Related Issues (20)
- Constraint Options HOT 3
- Optimization of structures with exact fixing HOT 3
- Fix optimization does not really fix HOT 2
- How to use GFN1(Si)-xTB?
- Constrain or skip of opt in aISS workflow. HOT 1
- Setting a High Force Constant for Constrain Option Causes Issues HOT 2
- How to get the energy of the subsystem after completing the xtb calculation?
- error in restart MD simulations
- Anti-residue selection for fix/constraints
- ONIOM segfault - invalid memory reference
- Print chrg and uhf in the output. HOT 2
- The Final Optimized Geometry Files HOT 1
- Issues with SCF convergence with organometallic complexes with Group 1/2, Period 5/6 metals
- Additional documentation needed for xtb IR module
- MTD simulations of a protein using GFN-FF
- xtb 6.6.1 segfaults in testsuite on Fedora 40 HOT 7
- Keyword for Octanol (wet) HOT 3
- ifort has been deprecated HOT 1
- Polarizability Per Atom
- Spin Polarization - Spin Constants for Hydrogen using GFN1 HOT 3
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