Split mdsteps#371

Draft

suemni wants to merge 21 commits into

Commits on May 15, 2026

Use restart forces when annealing.
mewall
committed

Commits on Jun 1, 2026

Set initial force to zero during annealing
mewall
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Added water input file for testing.

suemni
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mewall
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Added diff changes that did not use si.

suemni
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mewall
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Added lines for substeps (si) in gpmdcov_mdloop.

suemni
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mewall
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Added "si" lines for testing.

suemni
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mewall
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Commented out "if" and "endif" inside of si loop.

suemni
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mewall
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REmoved si code.

suemni
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mewall
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Added new print output for mdsteps.

suemni
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More print changes.

suemni
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Make adaptive time step compatible with minimization
mewall
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Added message to output when 2 half steps are taken.

suemni
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mewall
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Changed message for 2 half steps.Checking criteria for mdsteps greater than minimization steps.

suemni
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mewall
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Use sedacs neighborlist
mewall
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Debug print_mdstep
mewall
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Fix timestep for .pdb trajectory output
mewall
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