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[lammps-users] Using pair style hybrid with GPU
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[lammps-users] Using pair style hybrid with GPU

From: Xiaoyu Wang <xwang181@...5818...>
Date: Wed, 20 Sep 2017 13:44:05 -0500

Dear all,

I tried to use GPU package with pair style hybrid. Some of them are using buck/coul/long/gpu and some of them are using lj/cut/coul/long/gpu. But I received the error:

ERROR: Pair coeff for hybrid has invalid style (../pair_hybrid.cpp:393)

Then I tried to use intel and gpu package together, but it seems that intel does not support pair_style hybrid either. So can some one recommend me the best way to accelerate my script or what kind of packages should I build and how to write the script to use both GPU and CPU.

I will appreciate your help. Thanks!

This is what I wrote in my script regarding the acceleration part.

package gpu 1 neigh no
package intel 18
pair_style hybrid buck/coul/long/gpu 12.0 lj/cut/coul/long/gpu 12.0
pair_coeff      1       1       lj/cut/coul/long/gpu    0.5000  3.40
pair_coeff      2       2       lj/cut/coul/long/gpu    0.3000  2.40
pair_coeff      3       3       buck/coul/long/gpu      31532.571       0.2899  0