AMBER Archive (2008)

Subject: Re: AMBER: Amber9 Installation Problem

From: David A. Case (case_at_scripps.edu)
Date: Thu Mar 20 2008 - 18:23:53 CDT

On Thu, Mar 20, 2008, trudy_at_uoguelph.ca wrote:
>
> TEST_FAILURES.diff file from previous g95 installation:
>
> possible FAILURE: check cytosine.out.dif
> /usr/local/Amber/amber9/test/cytosine
> 99,100c99,100
> < NSTEP = 2 TIME(PS) = 5420.004 TEMP(K) = 300.46
> PRESS = -32.0
> < Etot = -608.0823 EKtot = 1060.4055 EPtot =
> -1668.4878
> ---
> NSTEP = 2 TIME(PS) = 5420.004 TEMP(K) = 300.49 PRESS =
> 33.2
> Etot = -664.1291 EKtot = 1060.4894 EPtot =
> -1724.6185
>
>
> Notice the large differences between the Etot values.

These are indeed way too big. Please don't use the g95 version unless/until
you figure out where the problem lies.

>
> With the current apparently successful installation using ifort, most
> of the errors are
> the insignificant ones at the fourth decimal place. For example EGB:
>
> possible FAILURE: check mdout.jar.dif
> /usr/local/Amber/amber9/test/jar
> 180c180
> < EELEC = 79.1435 EGB = -2602.0110 RESTRAINT =
> 0.0815
> ---
> EELEC = 79.1435 EGB = -2602.0109 RESTRAINT =
> 0.0815
> ---------------------------------------
>
> The only exception is this one:
>
>
> possible FAILURE: check amoeba_jac.mdout.dif
> /usr/local/Amber/amber9/test/amoeba_jac
> 206c206
> < EKCMT = 0. VIRIAL = 0. VOLUME = 0.0013
> ---
> EKCMT = 0. VIRIAL = 0. VOLUME = 0.0028
>
> Do you think that the differences in volume here is significant?

Above ifort errors are insignificant.

...good luck...dac

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