This is a short molecular dynamics run of 1'000 time steps in a NPT ensemble at 300K. It consists of 28'000 atoms - a 103 supercell with 28 atoms of iron silicate (Fe2SiO4, also known as Fayalite) per unit cell. The simulation employs a classical potential (Morse with a hard-core repulsive term and 5.5 angstrom cutoff) with long-range electrostatics using Smoothed Particle Mesh Ewald (SPME) summation. While CP2K does support classical potentials via the Frontiers In Simulation Technology (FIST) module, this is not a typical calculation for CP2K but is included to give an impression of the performance difference between machines for the MM part of a QM/MM calculation.
The best configurations are shown below. Click the links under "Detailed Results" to see more detail.
| Machine Name | Architecture | Date | SVN Revision | Fastest time (s) | Number of Cores | Number of Threads | Detailed Results |
|---|---|---|---|---|---|---|---|
| HECToR | Cray XE6 | 21/1/2014 | 13196 | 403.928 | 512 cores | 2 OMP threads per MPI task | hector-h2o-64 |
| ARCHER | Cray XC30 | 9/1/2014 | 13473 | 197.117 | 576 cores | 1 OMP thread per MPI task | archer-h2o-64 |
| Magnus | Cray XC40 | 6/11/2014 | 14377 | 150.493 | 384 cores | 1 OMP thread per MPI task | magnus-h2o-64 |
| Piz Daint | Cray XC30 | 12/05/2015 | 15268 | 207.972 | 192 cores | 1 OMP thread per MPI task, no GPU | piz-daint-h2o-64 |
| Cirrus | SGI ICE XA | 24/11/2016 | 7566 | 166.192 | 1152 cores | 9 OMP threads per MPI task | cirrus-h2o-64 |
| Noctua | Cray CS500 | 25/09/2019 | 9f58d81 | 119.820 | 640 cores | 10 OMP thread per MPI task | noctua-h2o-64 |