Re: Error on Settle.C when compiling NAMD with Intel Compiler

From: Vermaas, Joshua (
Date: Wed Oct 25 2017 - 16:01:57 CDT

This wouldn't happen to be a KNL system, would it? Here is some text from the release notes that went along with 2.12:

There appears to be a bug in the Intel 17.0 compiler that breaks the
non-KNL-optimized NAMD kernels (used for alchemical free energy, etc.)
on KNL. Therefore the Intel 16.0 compilers are recommended on KNL.


On 10/25/2017 02:31 PM, Florian Blanc wrote:

Dear NAMD users,

I am trying to compile the most recent (nightly of 25th of October) version of NAMD on the French supercomputer Curie using the Intel Compiler version 17.0.2; I want a verbs-linux-x86_64 build. Although the compilation of charm++ works fine, the following error interrupts the compilation of NAMD:

src/Settle.C(332): (col. 3) error #13378: loop was not vectorized with "simd assert"

compilation aborted for src/Settle.C (code 1)

I find only one reference to this error on the Internet, on the Intel Forum:>

but no further information is given. Does anyone know this problem and a way to solve it? I can provide more details on the architecture and/or the compilation options I used if it is relevant.

Thank you very much in advance,

Florian Blanc

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