Re: [AMBER] Failed to compile mcres.F90 of Amber18+update.10 with ifort

From: David A Case <david.case.rutgers.edu>
Date: Fri, 25 Jan 2019 10:36:09 -0500

On Fri, Jan 25, 2019, Motoshi Kamiya wrote:
>
>I met the following error during the compilation of amber18+update1-10
>with ifort of Intel Parallel Studio XE 2017 Update4.
>(ifort version 17.0.4)

># diff -uNr mcres.F90.org mcres.F90
>--- mcres.F90.org 2019-01-25 15:30:45.000000000 +0900
>+++ mcres.F90 2019-01-25 16:21:56.000000000 +0900
>.@ -1115,9 +1115,9 @@
>
> implicit none
>
>+ integer, intent(in) :: atm_cnt
> double precision, intent(in) :: crd(3, atm_cnt)
> double precision, intent(in) :: mxX,mxY,mxZ, coarseGSP
>- integer, intent(in) :: atm_cnt
> integer, intent(inout) :: coarseGrid(:,:,:,:)
> integer, intent(in) ::
>maxCoarseXVxl,maxCoarseYVxl,maxCoarseZVxl

You are correct: this is a bug in update.10, which was released earlier
this month. I'm not sure why it wasn't caught by our testing
framework [Jason? ideas? Are we not testing with Intel compilers?].

Amber developers (cc-ed here) generally work from our development
branch, and Dan Roe fixed this bug 6 days after it was installed on
master (as an unintentional side effect of commit
9e2828e280eae182fa6, labeled "Add support for NPT replica exchange for
SANDER"). Because the fix was a side effect of a different commit, no
one realized that update.10 needed to be fixed as well.

Thanks for the detailed report. We'll get an update posted.

[Developers: this glitch illustrates the value of having proposed updates
live in the master development branch for a while before being posted as
updates.]

...thx...dac


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Received on Fri Jan 25 2019 - 08:00:02 PST
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