Hello
you must go to AMBERHOME/src/pmemd/src/ and edit the nd_pairlist.F90 in the
line which reads
#ifdef MIC2
integer, parameter :: lin__limit = 2000 ! increase as needed <<<< this
one at line 1494
and then recompile.
Best Regards
On Fri, 23 Aug 2019 at 10:21, Deepika Sardana <dsardana92.gmail.com> wrote:
> Hi all,
>
> I have recently tried to Install AMBER-18 in HPC cluster with Intel Xeon
> Phi 7210 Processor.
>
> For configuring PMEMD (parallel) for Intel Xeon PhiTM using MIC2 flag
> (-mic2) for Intel specific optimizations and optional (experimental) mixed
> precision (-mic2_SPDP) support. PMEMD.MPI was build as follows:
>
> ./configure -intelmpi -openmp -mic2 intel
>
>
> And Installation was succesfully completed.
>
> However, While running simulations for DNA-Ligand system(~ 26K atoms) with
> 10 Å solvent box cutoff, using PMEMD.mpi gives following error:
>
> Increase lin_limit in nb_parilist.f90!!!
>
> How value in lin_limit in nb_pairlist.F90 would should be optimized to
> avoid such an error?
>
> Also, is it related to some AMBER installation issue or it has something to
> do with the Intel architecture?
>
>
> Thanks,
>
> Regards
>
> Deepika Sardana
>
>
>
> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
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Received on Thu Aug 22 2019 - 23:30:02 PDT
