msoroush / namd-gomc

System for profiling hybrid NAMD-GOMC simulation

NAMD-GOMC

Systems for profiling hybrid NAMD-GOMC simulation

Profiling GOMC-GPU-GCMC ensemble

T: 300 K, Step, 10,000, Rcut: 12, Rswitch: 10, LRC: off

GPU offloaded

1. 10,000 molecules:

• CBMC (first, Nth): (1, 1), (5, 5), (10, 10), (20, 10), (20, 20), (50, 10), (50, 20), (50, 30), (100, 10), (100, 20), (100, 30)

2. 50,000 molecules:

• CBMC (first, Nth): (1, 1), (5, 5), (10, 10), (20, 10), (20, 20), (50, 10), (50, 20), (50, 30), (100, 10), (100, 20), (100, 30)

3. 100,000 molecules:

• CBMC (first, Nth): (1, 1), (5, 5), (10, 10), (20, 10), (20, 20), (50, 10), (50, 20), (50, 30), (100, 10), (100, 20), (100, 30)

CPU offloaded

1. 10,000 molecules:

• CBMC (first, Nth): (1, 1), (5, 5), (10, 10), (20, 10), (20, 20), (50, 10), (50, 20), (50, 30), (100, 10), (100, 20), (100, 30)

3. 100,000 molecules:

• CBMC (first, Nth): (1, 1), (5, 5), (10, 10), (20, 10), (20, 20), (50, 10), (50, 20), (50, 30), (100, 10), (100, 20), (100, 30)