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pabloferz / example.log
Created Jun 8, 2020
ADP in water SSAGES - Gromacs example
View example.log
:-) GROMACS - ssages, VERSION 5.1.3-dev-20160713-01db2c5752-dirty (-:
GROMACS is written by:
Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar
Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch
Gerrit Groenhof Christoph Junghans Anca Hamuraru Vincent Hindriksen
Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner
Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff
Erik Marklund Teemu Murtola Szilard Pall Sander Pronk
Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers
View mpi_installer.sh
#!/bin/sh
# This configuration file was taken from <https://github.com/JuliaParallel/MPI.jl>
set -e
set -x
MPI_IMPL="$1"
os=`uname`
OMPIVER=4.0.3
MPICHVER=3.3.2
View compress.jl
# This example work for strings but can be easily adapted to other streams of data
function compress(str::String, hdict)
nbits = sum(c -> hdict[c][2], str)
bv = falses(nbits)
n = 0
for c in str
code, i = hdict[c] # code and number of bits
d = div(n, 64) + 1 # current storage chunk
r = 64 * d - n # number of bits available in the current chunk
u = (i < r) ? (code << (r - i)) : (code >> (i - r))
View unique_recursive.jl
function unique_recursive(itr)
T = Base._default_eltype(typeof(itr))
out = Vector{T}()
seen = Set{T}()
i = start(itr)
if done(itr, i)
return out
end
x, i = next(itr, i)
if !isleaftype(T)
View Free Electron.ipynb
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View PrimeSieves.jl
#==============================================================================#
# Optimized Sieve of Atkin
#==============================================================================#
function atkin(n::Int)
s = zeros(Bool, n < 2 ? 0 : n)
n < 2 && return s; s[2] = true
n < 3 && return s; s[3] = true
for x = 1:floor(Int,sqrt(n/4))
j = 4 * x * x
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