To whomever it may concern,
I have just found a post from 2013. Turns out having this information
printed out using PMEMD.CUDA is not possible. However, in the post (pasted
below) there was mention of a patch that "tweaks the constant pressure
algorithm" for the GPU code. Does anyone know if this patch has been
implemented? If so, what has changed?
http://archive.ambermd.org/201304/0299.html
Sincerely,
*An T. Ta *
Department of Chemistry | Ph.D. Candidate
Coolbaugh Hall | Room 118
Golden, CO 80401
On Wed, Oct 7, 2020 at 5:17 PM An Ta <anta.mymail.mines.edu> wrote:
> To whomever this may have intrigued,
>
> So I have found that the output file does contain the extra information in
> my output file if I run the simulation using sander. Unfortunately, my
> simulations are run using the PMEMD.CUDA_SPFP. When I switch over to CUDA,
> the verbose keyword does not seem to make a difference. Is there any
> possibility in which I can obtain the molecular virials without having to
> run simulations using sander? Any and all suggestions would be greatly
> appreciated.
>
> P.S. I am hoping to get the molecular virials so that I can back track and
> calculate pressure tensors for surface tension. If you have any suggestions
> on how to acquire this information or even something that would be more
> direct to the surface tension or pressure tensor it would also be greatly
> appreciated if you can share your input.
>
> Sincerely,
> *An T. Ta *
> Department of Chemistry | Ph.D. Candidate
> Coolbaugh Hall | Room 118
> Golden, CO 80401
>
>
>
> On Wed, Oct 7, 2020 at 12:55 PM An Ta <anta.mymail.mines.edu> wrote:
>
>> Dear AMBER users and developers,
>>
>> My goal is to obtain additional information regarding the PME calculation
>> in my NVT simulations. I have been trying to change my verbosity setting
>> with the 'verbose' keyword in my MD-input file. Unfortunately, regardless
>> of the value that I set (e.g. 1 or 2), my output file does not contain
>> additional information as opposed to when verbose = 1. Am I missing
>> something in my input file? Or is this something that I am not able to do?
>> The software version that I have been using for these simulations is
>> AMBER14 and my input script is pasted below.
>>
>> &cntrl
>> iwrap = 1,
>> imin =0,
>> irest = 1,
>> ntx = 5,
>> nstlim = 1000000,
>> dt = 0.0010,
>> ntwx = 1000,
>> ntpr = 1000,
>> ntwv = 1000,
>> ntb = 1,
>> cut = 10,
>> ntt = 3,
>> gamma_ln = 2.0,
>> temp0 = 298.,
>> ig = -1,
>> /
>> &ewald
>> verbose = 2,
>> /
>> &end
>>
>> Thank you for you consideration and time.
>>
>> Sincerely,
>> *An T. Ta *
>> Department of Chemistry | Ph.D. Candidate
>> Coolbaugh Hall | Room 118
>> Golden, CO 80401
>>
>>
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Received on Wed Oct 07 2020 - 17:30:02 PDT
