[AMBER] Error in running simulation in HPC using AMBER-18

From: Deepika Sardana <dsardana92.gmail.com>
Date: Fri, 23 Aug 2019 10:18:23 +0530

 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?



Deepika Sardana

AMBER mailing list
Received on Thu Aug 22 2019 - 22:00:04 PDT
Custom Search