benchmarks/READMEs: revert to ascii characters

benchmarks/Fayalite-FIST/README.md

@@ -2,7 +2,7 @@
 
 ## Description
 
-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 Å 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.
+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.
 
 ## Benchmarks
 

benchmarks/QS/README.md

@@ -6,15 +6,15 @@ Ab-initio molecular dynamics of liquid water using the Born-Oppenheimer approach
 
 ## Benchmarks
 
-- [`H2O-32.inp`](H2O-32.inp): a system of 32 water molecules (96 atoms, 256 electrons) in a 9.9 ų cell and MD is run for 10 steps
-- [`H2O-64.inp`](H2O-64.inp): a system of 64 water molecules (192 atoms, 512 electrons) in a 12.4 ų cell and MD is run for 10 steps
-- [`H2O-128.inp`](H2O-128.inp): a system of 128 water molecules (384 atoms, 1'024 electrons) in a 15.6 ų cell and MD is run for 10 steps
-- [`H2O-256.inp`](`H2O-256.inp`): a system of 256 water molecules (768 atoms, 2'048 electrons) in a 19.7 ų cell and MD is run for 10 steps
-- [`H2O-512.inp`](`H2O-512.inp`): a system of 512 water molecules (1'536 atoms, 4'096 electrons) in a 24.9 ų cell and MD is run for 10 steps
-- [`H2O-1024.inp`](`H2O-1024.inp`): a system of 1'024 water molecules (3'072 atoms, 8'192 electrons) in a 31.3 ų cell and MD is run for 10 steps
-- [`H2O-2048.inp`](`H2O-2048.inp`): a system of 2'048 water molecules (6'144 atoms, 16'384 electrons) in a 39.5 ų cell and MD is run for 10 steps
-- [`H2O-4096.inp`](`H2O-4096.inp`): a system of 4'096 water molecules (12'288 atoms, 32'768 electrons) in a 49.7 ų cell and MD is run for 10 steps
-- [`H2O-8192.inp`](`H2O-8192.inp`): a system of 8'192 water molecules (24'576 atoms, 65'536 electrons) in a 62.7 ų cell and MD is run for 10 steps
+- [`H2O-32.inp`](H2O-32.inp): a system of 32 water molecules (96 atoms, 256 electrons) in a 9.9 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-64.inp`](H2O-64.inp): a system of 64 water molecules (192 atoms, 512 electrons) in a 12.4 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-128.inp`](H2O-128.inp): a system of 128 water molecules (384 atoms, 1'024 electrons) in a 15.6 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-256.inp`](`H2O-256.inp`): a system of 256 water molecules (768 atoms, 2'048 electrons) in a 19.7 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-512.inp`](`H2O-512.inp`): a system of 512 water molecules (1'536 atoms, 4'096 electrons) in a 24.9 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-1024.inp`](`H2O-1024.inp`): a system of 1'024 water molecules (3'072 atoms, 8'192 electrons) in a 31.3 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-2048.inp`](`H2O-2048.inp`): a system of 2'048 water molecules (6'144 atoms, 16'384 electrons) in a 39.5 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-4096.inp`](`H2O-4096.inp`): a system of 4'096 water molecules (12'288 atoms, 32'768 electrons) in a 49.7 cubic angstrom cell and MD is run for 10 steps
+- [`H2O-8192.inp`](`H2O-8192.inp`): a system of 8'192 water molecules (24'576 atoms, 65'536 electrons) in a 62.7 cubic angstrom cell and MD is run for 10 steps
 
 
 ## Results

benchmarks/QS_DM_LS/README.md

@@ -10,9 +10,9 @@ The problem size can be tuned by the parameter `NREP` in the input file, whereby
 
 ## Files Description
 
-- [H2O-dft-ls.inp](H2O-dft-ls.inp) (NREP=6): H20 density functional theory linear scaling consisting of 20'736 atoms in a 59 ų box (6'912 water molecules in total). An LDA functional is used with a DZVP MOLOPT basis set and a 300 Ry cut-off. 
-- [H2O-dft-ls.NREP4.inp](H2O-dft-ls.NREP4.inp): H20 density functional theory linear scaling consisting of 6'144 atoms in a 39 ų box (2'048 water molecules in total). An LDA functional is used with a DZVP MOLOPT basis set and a 300 Ry cut-off. 
-- [H2O-dft-ls.NREP2.inp](H2O-dft-ls.NREP2.inp): H20 density functional theory linear scaling consisting of 6'144 atoms in a 39 ų box (2'048 water molecules in total). An LDA functional is used with a DZVP MOLOPT basis set and a 300 Ry cut-off (a smaller version of the H2O-dft-ls benchmark, with NREP=2, meant to run on 1 node).
+- [H2O-dft-ls.inp](H2O-dft-ls.inp) (NREP=6): H20 density functional theory linear scaling consisting of 20'736 atoms in a 59 cubic angstrom box (6'912 water molecules in total). An LDA functional is used with a DZVP MOLOPT basis set and a 300 Ry cut-off.
+- [H2O-dft-ls.NREP4.inp](H2O-dft-ls.NREP4.inp): H20 density functional theory linear scaling consisting of 6'144 atoms in a 39 cubic angstrom box (2'048 water molecules in total). An LDA functional is used with a DZVP MOLOPT basis set and a 300 Ry cut-off.
+- [H2O-dft-ls.NREP2.inp](H2O-dft-ls.NREP2.inp): H20 density functional theory linear scaling consisting of 6'144 atoms in a 39 cubic angstrom box (2'048 water molecules in total). An LDA functional is used with a DZVP MOLOPT basis set and a 300 Ry cut-off (a smaller version of the H2O-dft-ls benchmark, with NREP=2, meant to run on 1 node).
 - [TiO2.inp](TiO2.inp)
 - [amorph.inp](amorph.inp)
 

benchmarks/QS_LiH_HFX/README.md

@@ -4,7 +4,7 @@ Hybrid benchmark to test CP2K scaling up to 10000s of cores
 
 ## Description
 
-This is a single-point DFT energy calculation using Quickstep GAPW (Gaussian and Augmented Plane-Waves) with hybrid Hartree-Fock exchange. It consists of a 216 atom Lithium Hydride crystal with 432 electrons in a 12.3 Å3 cell. These types of calculations are generally around one hundred times the computational cost of a standard local DFT calculation, although this can be reduced using the Auxiliary Density Matrix Method (ADMM). Using OpenMP is of particular benefit here as the HFX implementation requires a large amount of memory to store partial integrals. By using several threads, fewer MPI processes share the available memory on the node and thus enough memory is available to avoid recomputing any integrals on-the-fly, improving performance.
+This is a single-point DFT energy calculation using Quickstep GAPW (Gaussian and Augmented Plane-Waves) with hybrid Hartree-Fock exchange. It consists of a 216 atom Lithium Hydride crystal with 432 electrons in a 12.3 cubic angstrom cell. These types of calculations are generally around one hundred times the computational cost of a standard local DFT calculation, although this can be reduced using the Auxiliary Density Matrix Method (ADMM). Using OpenMP is of particular benefit here as the HFX implementation requires a large amount of memory to store partial integrals. By using several threads, fewer MPI processes share the available memory on the node and thus enough memory is available to avoid recomputing any integrals on-the-fly, improving performance.
 
 ## Files description
 

benchmarks/QS_mp2_rpa/128-H2O/README.md

@@ -4,7 +4,7 @@ Hybrid benchmark for RI-MP2 and RI-dRPA.
 
 ## Description
 
-This benchmark is a single-point energy calculation using 2nd order Møller-Plesset perturbation theory (MP2) with the Resolution-of-the-Identity approximation to calculate the exchange-correlation energy.
+This benchmark is a single-point energy calculation using 2nd order Moeller-Plesset perturbation theory (MP2) with the Resolution-of-the-Identity approximation to calculate the exchange-correlation energy.
 
 ## Description of Input Files
 

benchmarks/QS_mp2_rpa/32-H2O/README.md

@@ -4,7 +4,7 @@ Hybrid benchmark for RI-MP2 and RI-dRPA (32-H2O-TZ).
 
 ## Description
 
-This benchmark is a single-point energy calculation using 2nd order Møller-Plesset perturbation theory (MP2) with the Resolution-of-the-Identity approximation to calculate the exchange-correlation energy.
+This benchmark is a single-point energy calculation using 2nd order Moeller-Plesset perturbation theory (MP2) with the Resolution-of-the-Identity approximation to calculate the exchange-correlation energy.
 
 ## Description of Input Files
 

benchmarks/QS_mp2_rpa/64-H2O/README.md

@@ -4,12 +4,12 @@ Hybrid benchmark for RI-MP2 and RI-dRPA.
 
 ## Description
 
-This benchmark is a single-point energy calculation using 2nd order Møller-Plesset perturbation theory (MP2) with the Resolution-of-the-Identity approximation to calculate the exchange-correlation energy.
+This benchmark is a single-point energy calculation using 2nd order Moeller-Plesset perturbation theory (MP2) with the Resolution-of-the-Identity approximation to calculate the exchange-correlation energy.
 
 ## Description of Input Files
 
 - [`H2O-64-PBE-TZ.inp`](H2O-64-PBE-TZ.inp): needed to generate an initial wfn for the SCF runs
-- [`H2O-64-RI-MP2-TZ.inp`](H2O-64-RI-MP2-TZ.inp): actual RI-MP2 benchmark: the system consists of 64 water molecules in a 12.4 ų cell. This is exactly the same system as used in the [Quickstep H2O-64](../../QS/H2O-64.inp) benchmark but using a much more accurate model, which is around 100 times more computationally demanding than standard DFT calculations.
+- [`H2O-64-RI-MP2-TZ.inp`](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](../../QS/H2O-64.inp) 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`](H2O-64-RI-dRPA-TZ.inp): actual RI-dRPA benchmark
 
 ## Additional files