[AMBER] Amber22, no DV/DL value with option gti_lam_sch

From: Domenico Marson via AMBER <amber.ambermd.org>
Date: Fri, 23 Sep 2022 20:10:10 +0200

Dear all,
I just installed and tested Amber22 in two different systems (Kubuntu
22.04.1 and CentOS 7), observing the same behavior.

I restarted some TI simulations that I previously run with Amber20 because
I wanted to try the new gti_scale_beta and gti_cut_sc options.

The simulations were previously run with Amber20 with just gti_lam_sch=1
and the default scheduling, without any apparent problem.

Now, if I restart the simulation with Amber22 keeping gti_lam_sch=1 (with
or without the new options, it doesn't change), the simulation runs but
there are no DV/DL values reported at every ntpr. The MBAR calculation
seems fine, it's just the DV/DL that's missing. If I switch to
gti_lam_sch=0, then the DV/DL values are printed.

I don't know what I'm doing wrong, and would really appreciate any
suggestion here.

PS: also, I noticed that the SC_DERIV value is always 0 in the simulations
ran with amber22.

PPS: I tried to change the gti_cpu_output variable without success.

Thank you for your time,


*Domenico Marson*, Ph.D.
Ricercatore T.D. (A) | Research Fellow
Università degli Studi di Trieste | University of Trieste
Department of Engineering and Architecture (DEA)
Molecular Biology and Nanotechnology Laboratory @ UniTS (MolBNL.UniTs)
Via Valerio, 10 - 34127 Trieste (Italy)
+39 040 5583437
Skype: domenicomars
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Received on Fri Sep 23 2022 - 11:30:04 PDT
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