Re: [AMBER] smflags in configure script

From: David A Case <>
Date: Mon, 22 Apr 2019 16:03:56 -0400

On Fri, Apr 19, 2019, viktor drobot wrote:

>Hello! I've found that in amber18/AmberTools/src/configure2 script

>*sm70flags* (line 1198) seems to be incorrect:
>sm70flags='-gencode arch=compute_60,code=sm_70, -gencode

This is a long story, but the short version is that the above is not an
error, and is required to have pmemd.cuda in Amber18 work correctly.

>Looks like correct version is (I may be wrong):
>sm70flags='-gencode arch=compute_70,code=sm_70 -gencode
>arch=compute_72,code=sm_72 -gencode arch=compute_75,code=sm_75'

"sm70flags='-gencode arch=compute_70,code=sm_70'" is what we have
in the development version for the Amber20 release, but that requires
code changes that have not been backported (yet?) to Amber18.

(I don't know anything about sm_72 and sm_75).

>+    nvccflags="$nvccflags --compiler-options -fPIC"

Amber (even in the development version) doesn't seem to be doing this,
and I haven't noticed problems. But maybe this will bite us soon: I'll
keep my eyes open.

Thanks for the reports!....dac

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Received on Mon Apr 22 2019 - 13:30:02 PDT
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