Hi again, Sorry for the double post but I resolved the issue. I realized I forgot to deselect the unresolved spins which was causing the program to attempt to optimize for them.
Best, Kapil On Sat, Jun 1, 2024 at 4:02 PM Kapil Modi <[email protected]> wrote: > Hello, > > I'm experiencing an issue where the Line Search optimization for my set up > takes an extremely long amount of time and seems to iterate well past > 1,000,000 values for k. I set up my experiment exactly the same as in the > relax_fit script. > > Here's the exact spot where the error occurs. > > Fitting to spin '#Ap4Aase_new_3_mol1:3@N' > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > > Newton minimisation > > ~~~~~~~~~~~~~~~~~~~ > > Line search: Backtracking line search. > > Hessian modification: The Gill, Murray, and Wright modified Cholesky > algorithm. > > > k: 0 xk: [ 20, 2000] fk: 10.5392026372 > > > k: 100 xk: [ 494.4015814, 20474015.74] fk: 6.96842623012 > > > k: 200 xk: [ 517.0492257, 30502358.26] fk: 6.9683206805 > > > k: 300 xk: [ 527.0537514, 36375387.07] fk: 6.96828589187 > > > k: 400 xk: [ 533.5623637, 40790463.33] fk: 6.96826633601 > > > k: 500 xk: [ 538.3959132, 44412527.99] fk: 6.96825319617 > > > k: 600 xk: [ 542.2426565, 47523593.85] fk: 6.96824350921 > > > k: 700 xk: [ 545.4380817, 50272959.33] fk: 6.96823594648 > > > k: 800 xk: [ 548.1711776, 52750386.01] fk: 6.96822980706 > > > k: 900 xk: [ 550.5589954, 55014551.85] fk: 6.96822467975 > > > k: 1000 xk: [ 552.6790841, 57106170.59] fk: 6.96822030448 > > > I've also noticed that my run will optimize at an extra spin at residue 3 > whereas the demo run does not load that spin during execution. > > > Is this a setup issue on my part? I'm also running relax on macOS. > > > Best, > Kapil >
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