Commit 36942fc
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bug fix for production phase average energy, updated example
1. average energy ignored initial energy read from restart file, now fixed
2. error bars of guest-guest Ewald summation is getting 0.000 due to typo (!) in maths.cuh, now fixed
3. restart examples for both reading LAMMPS data file and RASPA-2 restart file are updated with 100K + 100K MC steps, averaged energies and error bars are verified and correct now1 parent 7cde7c0 commit 36942fc
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lines changed- Examples/Restart-Examples
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- src_clean
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