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

From: Florian Blanc (
Date: Thu Oct 26 2017 - 12:34:06 CDT

Dear Victor and Josh,

Thank you for your replies. As per Victor's advice I commented out the
"simd assert" line in the Settle.C file. As expected, the "loop was not
vectorized" error does not appear anymore during compilation. However,
compilation is still unsuccessful as I get a "Fatal Error by charmc" at
the very last stage of NAMD compilation. Before this, several "undefined
reference to `__builtin_ia32_loadupd' " (or similar) are printed,
referring to Settle.C and also to ComputeNonbondedTabEnergies.C,
ComputeNonbondedPProf.C, ComputeNonbondedLES.C, ComputeNonbondedTI.C,
ComputeNonbondedGo.C, ComputeNonbondedFEP.C, ComputeNonbondedStd.C and

Although it is not a KNL system, I also tried several versions of the
compiler as suggested by Josh (2016 and 2014) but got the same error. I
have no idea what's going on. I don't know if the problem can come from
an imperfect compilation of charmrun, but if so note that the
compilation and run of the "megatest" program for charmrun were
successful. Any leads ?

Thanks again,


On 10/25/2017 11:01 PM, Vermaas, Joshua wrote:
> 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.
> -Josh
> 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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