CombiningParticlePotentialParsing
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Last change
on this file since ff4fff9 was d93d2c, checked in by Frederik Heber <heber@…>, 10 years ago |
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FIX: Long-range forces were not added onto atom's forces.
- this was with highest level forces obtained from fragmentation for the
short-range interactions but not for the long-range interactions.
- TESTS: added additional tests to Fragmentation AnalyseFragmentationResults
to compare long-range forces written to tremolo file in the same way as is
already done with short-range.
- TESTFIX: Needed to re-calculate all Fragment result files, did for
short-range and both long-range versions. Energies slightly changed and thus
also derived values.
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-
Property mode
set to
100644
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File size:
362 bytes
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| 1 | level times_total_walltime times_total_cputime times_gather_walltime times_gather_cputime
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| 2 | 1 1.323814869 0.998695 0.2673888206 0.271472
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| 3 | 2 7.216848612 6.887938 1.248791933 1.253416
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| 4 | 3 28.36439157 27.983591 4.058900833 4.063335
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| 5 | 4 69.47303748 69.042233 8.865767717 8.873871
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| 6 | 5 115.8738995 115.390042 13.3957026 13.407735
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| 7 | 6 151.2640364 150.798896 17.12992859 17.144483
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