[AMBER] Issues in AMBER-18 Installation

From: Deepika Sardana <dsardana92.gmail.com>
Date: Fri, 9 Aug 2019 12:55:40 +0530

Dear AMBER users,

 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?



Deepika Sardana
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Received on Fri Aug 09 2019 - 00:30:01 PDT
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