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[lammps-users] TIP4P-2005/Ice model on xeon phi accelerator
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[lammps-users] TIP4P-2005/Ice model on xeon phi accelerator


From: Amit Gupta <amit_@...5761...>
Date: Mon, 21 May 2018 07:50:13 +0000

I want to simulate a system with several molecules in water, using TIP4P model using KNL accelerator. However USER-INTEL package does not list Kspace/tip4p and pair_style lj/cut/tip4p/long among supported parameters.

1. Is there any simple way to do it? other than defining own data file with 4 points of water molecules?

2. I see that lj/cut/tip4p/long/omp is available, will it offer any performance improvement under user-intel? 

3. If someone has implemented tip4p on own using 4 point water molecules in lammps, i would be grateful if they can provide a small example file so as to avoid any obvious errors that i might miss.

PS- I am sorry if above looks like a lazy attempt to save my 1 hour of trial and error but resources are bit scarce at the moment (48 nodes of KNC replaced by 16 nodes of KNL :( therefore i need to have little knowledge at hand before applying for node reservation)