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[User-Friendly] Output some log during Hessian solvation #54

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QuantumMisaka opened this issue Mar 7, 2025 · 0 comments
Open

[User-Friendly] Output some log during Hessian solvation #54

QuantumMisaka opened this issue Mar 7, 2025 · 0 comments

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@QuantumMisaka
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When using sella to locate TS, the common stdout of sella tend to be:

     Step     Time          Energy         fmax         cmax       rtrust          rho
Sella   0 12:22:39  -264136.976516       0.3020       0.0000       0.1000       1.0000
Sella   1 15:50:23  -264137.103628       0.1170       0.0000       0.1000       1.0052
Sella   2 16:20:56  -264137.113059       0.0608       0.0000       0.1000       1.2764
Sella   3 16:51:14  -264137.118512       0.0504       0.0000       0.1000       1.5493
Sella   4 17:21:28  -264137.124025       0.0553       0.0000       0.1000       1.2572
Sella   5 17:51:35  -264137.126191       0.0473       0.0000       0.1000       1.5101

where a large time gap lies between step 0 and step 1.

In my knowledge, step0 -> step1 is for Hessian calculation by finite difference method. However, the large time consuming without any log output here will make user perplexed, particularly for freshmen.

My suggestion is to output more running information in stdout or another logfile to make Sella more user-friendly.

Look forward for your reply.

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