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BASIS_H2O
H2O-64-PBE-TZ.inp
H2O-64-RI-MP2-TZ.inp
H2O-64-RI-dRPA-TZ.inp
H2O-64.xyz
POTENTIAL_H2O
README.md

README.md

Quickstep Moeller-Plesset perturbation theory to 2nd order Random-Phase Approximation - 64 H2O

Description of Input Files

  • H2O-64-PBE-TZ.inp: needed to generate an initial wfn for the SCF runs
  • H2O-64-RI-MP2-TZ.inp: actual RI-MP2 benchmark: the system consists of 64 water molecules in a 12.4 cubic angstrom cell. This is exactly the same system as used in the Quickstep H2O-64 benchmark but using a much more accurate model, which is around 100 times more computationally demanding than standard DFT calculations.
  • H2O-64-RI-dRPA-TZ.inp: actual RI-dRPA benchmark

Additional files

the additional files t_c_g.dat is needed for the RI-MP2 run, and can be found in the cp2k/data directory.

How to Run the Benchmark

  1. run H2O-64-PBE-TZ.inp, this will generate the file H2O-64-PBE-TZ-RESTART.wfn, necessary for the other two runs.
  2. run H2O-64-RI-MP2-TZ.inp for RI-MP2
  3. run H2O-64-RI-dRPA-TZ.inp for RI-dRPA

Results

Best Configurations

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 13/1/2014 13196 141.633 49152 8 OMP threads per MPI task hector-h2o-64-ri-mp2
ARCHER Cray XC30 9/1/2014 13473 83.945 36864 4 OMP threads per MPI task archer-h2o-64-ri-mp2
Magnus Cray XC40 4/11/2014 14377 63.891 24576 6 OMP threads per MPI task magnus-h2o-64-ri-mp2
Piz Daint Cray XC30 12/05/2015 15268 48.15 32768 8 OMP threads per MPI task, no GPU piz-daint-h2o-64-ri-mp2
Cirrus SGI ICE XA 24/11/2016 17566 303.571 2016 1 OMP thread per MPI task cirrus-h2o-64-ri-mp2
Noctua Cray CS500 25/09/2019 9f58d81 82.571 10240 2 OMP thread per MPI task noctua-h2o-64-ri-mp2

Results on Monte Rosa, CSCS

Input File Configuration Total Number of Cores Runtime
H2O-64-PBE-TZ.inp 128 MPI x 2 OMP 256 50 s
H2O-64-RI-MP2-TZ.inp 1024 MPI x 2 OMP 2048 ~18 min
H2O-64-RI-dRPA-TZ.inp 1024 MPI x 2 OMP 2048 ~12 min

*) The timings have been obtained on CRAY-XE6 (MonteRosa@CSCS)

Results on Piz Daint, CSCS

Input File Date CP2K Git SHA Number of nodes Node Configuration Runtime
H2O-64-PBE-TZ.inp 2019-08-07 4519a8ad7 4 nodes 12 MPI x 1 OMP 69 s
H2O-64-RI-dRPA-TZ.inp 2019-08-07 4519a8ad7 128 nodes 2 MPI x 6 OMP 455 s

*) The timings have been obtained on CRAY-XC50 (PizDaint@CSCS, GPU partition)

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